# 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 3.615001678466797*${_u_distance}
variable latticeconst_converted equal 3.615001678466797*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.6150016784668
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000473976 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6991787759    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6991787759/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6991787759/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6991787759/(1*1*${_u_distance})
variable      V0_metal equal 47241.6991787759/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6991787759*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6991787759 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 = 8.4527
  ghost atom cutoff = 8.4527
  binsize = 4.22635, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4527
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47241.699    47241.699    2958.6438    2958.6438 
    1000    -13887.76    -13887.76   -14023.369   -14023.369    262.34451    262.34451    47751.019    47751.019    2283.3314    2283.3314 
Loop time of 42.092 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.053 ns/day, 11.692 hours/ns, 23.757 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.397     | 41.397     | 41.397     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13483    | 0.13483    | 0.13483    |   0.0 |  0.32
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.45808    | 0.45808    | 0.45808    |   0.0 |  1.09
Other   |            | 0.1023     |            |       |  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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13887.76    -13887.76   -14023.369   -14023.369    262.34451    262.34451    47751.019    47751.019    2283.3314    2283.3314 
    2000   -13900.265   -13900.265   -14029.529   -14029.529    250.07085    250.07085    47796.638    47796.638    173.62554    173.62554 
Loop time of 41.8802 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.063 ns/day, 11.633 hours/ns, 23.878 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.346     | 41.346     | 41.346     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16404    | 0.16404    | 0.16404    |   0.0 |  0.39
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.32764    | 0.32764    | 0.32764    |   0.0 |  0.78
Other   |            | 0.04216    |            |       |  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:  828112 ave 828112 max 828112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 828112
Ave neighs/atom = 207.028
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13900.265   -13900.265   -14029.529   -14029.529    250.07085    250.07085    47796.638    47796.638    173.62554    173.62554 
    3000   -13891.255   -13891.255   -14021.232   -14021.232    251.44851    251.44851    47816.506    47816.506    523.12493    523.12493 
Loop time of 42.7742 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.020 ns/day, 11.882 hours/ns, 23.379 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.142     | 42.142     | 42.142     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15414    | 0.15414    | 0.15414    |   0.0 |  0.36
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.43573    | 0.43573    | 0.43573    |   0.0 |  1.02
Other   |            | 0.04202    |            |       |  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:  827014 ave 827014 max 827014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827014
Ave neighs/atom = 206.754
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13891.255   -13891.255   -14021.232   -14021.232    251.44851    251.44851    47816.506    47816.506    523.12493    523.12493 
    4000   -13898.416   -13898.416   -14028.462   -14028.462    251.58253    251.58253    47833.283    47833.283   -830.27184   -830.27184 
Loop time of 39.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.190 ns/day, 10.960 hours/ns, 25.344 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.782     | 38.782     | 38.782     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13459    | 0.13459    | 0.13459    |   0.0 |  0.34
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.47855    | 0.47855    | 0.47855    |   0.0 |  1.21
Other   |            | 0.06209    |            |       |  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:  826866 ave 826866 max 826866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826866
Ave neighs/atom = 206.716
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13898.416   -13898.416   -14028.462   -14028.462    251.58253    251.58253    47833.283    47833.283   -830.27184   -830.27184 
    5000   -13895.135   -13895.135   -14026.447   -14026.447      254.033      254.033    47858.959    47858.959   -1204.0326   -1204.0326 
Loop time of 39.7944 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.171 ns/day, 11.054 hours/ns, 25.129 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.282     | 39.282     | 39.282     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094243   | 0.094243   | 0.094243   |   0.0 |  0.24
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.35619    | 0.35619    | 0.35619    |   0.0 |  0.90
Other   |            | 0.06218    |            |       |  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:  826396 ave 826396 max 826396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826396
Ave neighs/atom = 206.599
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 = 254.436679181505, Press = 20.5570100869234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13895.135   -13895.135   -14026.447   -14026.447      254.033      254.033    47858.959    47858.959   -1204.0326   -1204.0326 
    6000   -13895.144   -13895.144   -14027.233   -14027.233    255.53431    255.53431    47858.441    47858.441   -1389.1257   -1389.1257 
Loop time of 37.0225 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.334 ns/day, 10.284 hours/ns, 27.011 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.534     | 36.534     | 36.534     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11414    | 0.11414    | 0.11414    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33234    | 0.33234    | 0.33234    |   0.0 |  0.90
Other   |            | 0.0422     |            |       |  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:  825936 ave 825936 max 825936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825936
Ave neighs/atom = 206.484
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 = 252.932977154129, Press = 24.0136155158962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13895.144   -13895.144   -14027.233   -14027.233    255.53431    255.53431    47858.441    47858.441   -1389.1257   -1389.1257 
    7000   -13897.143   -13897.143   -14025.675   -14025.675    248.65281    248.65281    47855.134    47855.134    -1085.573    -1085.573 
Loop time of 42.7312 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.022 ns/day, 11.870 hours/ns, 23.402 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.113     | 42.113     | 42.113     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15265    | 0.15265    | 0.15265    |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.42299    | 0.42299    | 0.42299    |   0.0 |  0.99
Other   |            | 0.04216    |            |       |  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:  825660 ave 825660 max 825660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825660
Ave neighs/atom = 206.415
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 = 253.221630476987, Press = 14.8216459709255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13897.143   -13897.143   -14025.675   -14025.675    248.65281    248.65281    47855.134    47855.134    -1085.573    -1085.573 
    8000   -13893.221   -13893.221   -14025.917   -14025.917    256.71014    256.71014    47847.435    47847.435   -853.00757   -853.00757 
Loop time of 42.2345 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.046 ns/day, 11.732 hours/ns, 23.677 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.65      | 41.65      | 41.65      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15441    | 0.15441    | 0.15441    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36767    | 0.36767    | 0.36767    |   0.0 |  0.87
Other   |            | 0.06239    |            |       |  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:  825584 ave 825584 max 825584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825584
Ave neighs/atom = 206.396
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 = 253.16545952962, Press = 15.6720007613556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13893.221   -13893.221   -14025.917   -14025.917    256.71014    256.71014    47847.435    47847.435   -853.00757   -853.00757 
    9000    -13897.83    -13897.83   -14028.738   -14028.738    253.25079    253.25079    47807.717    47807.717    -68.22171    -68.22171 
Loop time of 41.2981 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.092 ns/day, 11.472 hours/ns, 24.214 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.731     | 40.731     | 40.731     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11445    | 0.11445    | 0.11445    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39069    | 0.39069    | 0.39069    |   0.0 |  0.95
Other   |            | 0.06223    |            |       |  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:  825740 ave 825740 max 825740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825740
Ave neighs/atom = 206.435
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 = 253.116710423548, Press = 10.1090997896747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13897.83    -13897.83   -14028.738   -14028.738    253.25079    253.25079    47807.717    47807.717    -68.22171    -68.22171 
   10000   -13896.362   -13896.362   -14027.692   -14027.692    254.06624    254.06624     47790.84     47790.84    587.23774    587.23774 
Loop time of 39.1889 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.205 ns/day, 10.886 hours/ns, 25.517 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.72      | 38.72      | 38.72      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094327   | 0.094327   | 0.094327   |   0.0 |  0.24
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.33225    | 0.33225    | 0.33225    |   0.0 |  0.85
Other   |            | 0.04197    |            |       |  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:  826830 ave 826830 max 826830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826830
Ave neighs/atom = 206.708
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 = 253.01033643341, Press = 4.06742241984767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13896.362   -13896.362   -14027.692   -14027.692    254.06624    254.06624     47790.84     47790.84    587.23774    587.23774 
   11000     -13892.3     -13892.3   -14023.853   -14023.853    254.49947    254.49947    47800.899    47800.899    672.55238    672.55238 
Loop time of 39.73 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.175 ns/day, 11.036 hours/ns, 25.170 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.15      | 39.15      | 39.15      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17463    | 0.17463    | 0.17463    |   0.0 |  0.44
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.38298    | 0.38298    | 0.38298    |   0.0 |  0.96
Other   |            | 0.02217    |            |       |  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:  826952 ave 826952 max 826952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826952
Ave neighs/atom = 206.738
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 = 253.067556830942, Press = 3.39366467548038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -13892.3     -13892.3   -14023.853   -14023.853    254.49947    254.49947    47800.899    47800.899    672.55238    672.55238 
   12000   -13898.114   -13898.114   -14026.575   -14026.575    248.51735    248.51735    47785.428    47785.428    765.58679    765.58679 
Loop time of 40.2835 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.145 ns/day, 11.190 hours/ns, 24.824 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.797     | 39.797     | 39.797     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094291   | 0.094291   | 0.094291   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32999    | 0.32999    | 0.32999    |   0.0 |  0.82
Other   |            | 0.06212    |            |       |  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:  827132 ave 827132 max 827132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827132
Ave neighs/atom = 206.783
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 = 253.14731894745, Press = 3.04719053513565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13898.114   -13898.114   -14026.575   -14026.575    248.51735    248.51735    47785.428    47785.428    765.58679    765.58679 
   13000   -13894.649   -13894.649   -14026.553   -14026.553     255.1771     255.1771     47729.59     47729.59    2407.7388    2407.7388 
Loop time of 38.836 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.225 ns/day, 10.788 hours/ns, 25.749 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.155     | 38.155     | 38.155     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15459    | 0.15459    | 0.15459    |   0.0 |  0.40
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.47129    | 0.47129    | 0.47129    |   0.0 |  1.21
Other   |            | 0.05483    |            |       |  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:  826954 ave 826954 max 826954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826954
Ave neighs/atom = 206.738
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 = 253.09972169264, Press = 3.40249157848724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13894.649   -13894.649   -14026.553   -14026.553     255.1771     255.1771     47729.59     47729.59    2407.7388    2407.7388 
   14000   -13896.122   -13896.122   -14025.557   -14025.557    250.39993    250.39993    47739.067    47739.067     2222.064     2222.064 
Loop time of 38.2809 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.257 ns/day, 10.634 hours/ns, 26.123 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.755     | 37.755     | 37.755     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17462    | 0.17462    | 0.17462    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28916    | 0.28916    | 0.28916    |   0.0 |  0.76
Other   |            | 0.06207    |            |       |  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:  828254 ave 828254 max 828254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 828254
Ave neighs/atom = 207.064
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 = 253.051636331364, Press = 0.330208752944412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13896.122   -13896.122   -14025.557   -14025.557    250.39993    250.39993    47739.067    47739.067     2222.064     2222.064 
   15000   -13895.773   -13895.773   -14027.337   -14027.337    254.51925    254.51925    47799.687    47799.687    340.27768    340.27768 
Loop time of 36.8495 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.345 ns/day, 10.236 hours/ns, 27.137 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.263     | 36.263     | 36.263     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15451    | 0.15451    | 0.15451    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39044    | 0.39044    | 0.39044    |   0.0 |  1.06
Other   |            | 0.042      |            |       |  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:  827892 ave 827892 max 827892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827892
Ave neighs/atom = 206.973
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 = 253.057180266147, Press = -0.648540262057659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13895.773   -13895.773   -14027.337   -14027.337    254.51925    254.51925    47799.687    47799.687    340.27768    340.27768 
   16000   -13894.114   -13894.114   -14027.304   -14027.304    257.66536    257.66536    47838.871    47838.871   -756.53475   -756.53475 
Loop time of 36.7067 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.354 ns/day, 10.196 hours/ns, 27.243 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.238     | 36.238     | 36.238     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11465    | 0.11465    | 0.11465    |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31141    | 0.31141    | 0.31141    |   0.0 |  0.85
Other   |            | 0.04242    |            |       |  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:  826966 ave 826966 max 826966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826966
Ave neighs/atom = 206.742
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 = 253.082643114638, Press = -0.851897920991713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13894.114   -13894.114   -14027.304   -14027.304    257.66536    257.66536    47838.871    47838.871   -756.53475   -756.53475 
   17000   -13897.647   -13897.647   -14027.852   -14027.852    251.88994    251.88994    47852.609    47852.609   -1262.7474   -1262.7474 
Loop time of 38.9378 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.219 ns/day, 10.816 hours/ns, 25.682 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.354     | 38.354     | 38.354     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13404    | 0.13404    | 0.13404    |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40727    | 0.40727    | 0.40727    |   0.0 |  1.05
Other   |            | 0.04225    |            |       |  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:  826280 ave 826280 max 826280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826280
Ave neighs/atom = 206.57
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.076099049388, Press = -0.743996950256515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13897.647   -13897.647   -14027.852   -14027.852    251.88994    251.88994    47852.609    47852.609   -1262.7474   -1262.7474 
   18000   -13895.808   -13895.808   -14028.238   -14028.238    256.19426    256.19426    47902.828    47902.828   -2660.7499   -2660.7499 
Loop time of 37.6945 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.292 ns/day, 10.471 hours/ns, 26.529 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.229     | 37.229     | 37.229     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073758   | 0.073758   | 0.073758   |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36958    | 0.36958    | 0.36958    |   0.0 |  0.98
Other   |            | 0.02174    |            |       |  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:  825688 ave 825688 max 825688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825688
Ave neighs/atom = 206.422
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 = 253.02925306684, Press = -0.335980971575149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13895.808   -13895.808   -14028.238   -14028.238    256.19426    256.19426    47902.828    47902.828   -2660.7499   -2660.7499 
   19000   -13892.294   -13892.294   -14022.832   -14022.832    252.53452    252.53452    47878.684    47878.684   -1486.5152   -1486.5152 
Loop time of 37.8615 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.282 ns/day, 10.517 hours/ns, 26.412 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.322     | 37.322     | 37.322     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13429    | 0.13429    | 0.13429    |   0.0 |  0.35
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.36257    | 0.36257    | 0.36257    |   0.0 |  0.96
Other   |            | 0.04208    |            |       |  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:  824786 ave 824786 max 824786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 824786
Ave neighs/atom = 206.196
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 = 253.079550382208, Press = 1.7104607209692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13892.294   -13892.294   -14022.832   -14022.832    252.53452    252.53452    47878.684    47878.684   -1486.5152   -1486.5152 
   20000    -13894.71    -13894.71   -14024.282   -14024.282    250.66681    250.66681    47840.534    47840.534   -571.22726   -571.22726 
Loop time of 37.6708 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.294 ns/day, 10.464 hours/ns, 26.546 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.203     | 37.203     | 37.203     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094319   | 0.094319   | 0.094319   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31183    | 0.31183    | 0.31183    |   0.0 |  0.83
Other   |            | 0.06199    |            |       |  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:  825666 ave 825666 max 825666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825666
Ave neighs/atom = 206.417
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 = 253.058930785846, Press = 1.3282200372185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13894.71    -13894.71   -14024.282   -14024.282    250.66681    250.66681    47840.534    47840.534   -571.22726   -571.22726 
   21000   -13892.639   -13892.639   -14025.822   -14025.822    257.65241    257.65241    47828.464    47828.464   -270.52657   -270.52657 
Loop time of 36.9571 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.338 ns/day, 10.266 hours/ns, 27.058 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.447     | 36.447     | 36.447     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14462    | 0.14462    | 0.14462    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34344    | 0.34344    | 0.34344    |   0.0 |  0.93
Other   |            | 0.02196    |            |       |  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:  826412 ave 826412 max 826412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826412
Ave neighs/atom = 206.603
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 = 253.105657754355, Press = 0.442997442510134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13892.639   -13892.639   -14025.822   -14025.822    257.65241    257.65241    47828.464    47828.464   -270.52657   -270.52657 
   22000   -13895.331   -13895.331    -14025.47    -14025.47    251.76187    251.76187    47835.346    47835.346   -526.35732   -526.35732 
Loop time of 35.3055 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.447 ns/day, 9.807 hours/ns, 28.324 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.818     | 34.818     | 34.818     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15438    | 0.15438    | 0.15438    |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2514     | 0.2514     | 0.2514     |   0.0 |  0.71
Other   |            | 0.08196    |            |       |  0.23

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:  826492 ave 826492 max 826492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826492
Ave neighs/atom = 206.623
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 = 253.155683433223, Press = -0.727964577808421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13895.331   -13895.331    -14025.47    -14025.47    251.76187    251.76187    47835.346    47835.346   -526.35732   -526.35732 
   23000   -13897.424   -13897.424   -14029.006   -14029.006    254.55433    254.55433    47868.162    47868.162   -1823.3072   -1823.3072 
Loop time of 41.1005 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.102 ns/day, 11.417 hours/ns, 24.331 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.607     | 40.607     | 40.607     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12531    | 0.12531    | 0.12531    |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30621    | 0.30621    | 0.30621    |   0.0 |  0.75
Other   |            | 0.06228    |            |       |  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:  826260 ave 826260 max 826260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826260
Ave neighs/atom = 206.565
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 = 253.248210019013, Press = -1.56597944154513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13897.424   -13897.424   -14029.006   -14029.006    254.55433    254.55433    47868.162    47868.162   -1823.3072   -1823.3072 
   24000   -13897.743   -13897.743   -14029.015   -14029.015    253.95337    253.95337    47872.927    47872.927   -1977.7691   -1977.7691 
Loop time of 41.0313 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.106 ns/day, 11.398 hours/ns, 24.372 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.481     | 40.481     | 40.481     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10509    | 0.10509    | 0.10509    |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.403      | 0.403      | 0.403      |   0.0 |  0.98
Other   |            | 0.04226    |            |       |  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:  825320 ave 825320 max 825320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825320
Ave neighs/atom = 206.33
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 = 253.292724784447, Press = -0.731379291876919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13897.743   -13897.743   -14029.015   -14029.015    253.95337    253.95337    47872.927    47872.927   -1977.7691   -1977.7691 
   25000    -13895.45    -13895.45   -14024.788   -14024.788     250.2119     250.2119    47853.325    47853.325   -987.74981   -987.74981 
Loop time of 38.1461 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.265 ns/day, 10.596 hours/ns, 26.215 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.568     | 37.568     | 37.568     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15506    | 0.15506    | 0.15506    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40049    | 0.40049    | 0.40049    |   0.0 |  1.05
Other   |            | 0.02209    |            |       |  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:  825568 ave 825568 max 825568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825568
Ave neighs/atom = 206.392
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 = 253.268453155444, Press = 0.403983499796694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -13895.45    -13895.45   -14024.788   -14024.788     250.2119     250.2119    47853.325    47853.325   -987.74981   -987.74981 
   26000   -13898.932   -13898.932   -14027.668   -14027.668    249.04797    249.04797    47816.602    47816.602   -249.93994   -249.93994 
Loop time of 35.014 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.468 ns/day, 9.726 hours/ns, 28.560 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.528     | 34.528     | 34.528     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054291   | 0.054291   | 0.054291   |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39       | 0.39       | 0.39       |   0.0 |  1.11
Other   |            | 0.04196    |            |       |  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:  825886 ave 825886 max 825886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825886
Ave neighs/atom = 206.471
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 = 253.23200922759, Press = 0.412280829002972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13898.932   -13898.932   -14027.668   -14027.668    249.04797    249.04797    47816.602    47816.602   -249.93994   -249.93994 
   27000   -13893.842   -13893.842   -14025.991   -14025.991    255.65198    255.65198    47831.368    47831.368   -419.72847   -419.72847 
Loop time of 35.8154 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.412 ns/day, 9.949 hours/ns, 27.921 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.33      | 35.33      | 35.33      |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11257    | 0.11257    | 0.11257    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3305     | 0.3305     | 0.3305     |   0.0 |  0.92
Other   |            | 0.04188    |            |       |  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:  826490 ave 826490 max 826490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826490
Ave neighs/atom = 206.623
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 = 253.205170323843, Press = 0.582595242840285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13893.842   -13893.842   -14025.991   -14025.991    255.65198    255.65198    47831.368    47831.368   -419.72847   -419.72847 
   28000   -13898.484   -13898.484   -14029.448   -14029.448    253.35901    253.35901    47811.876    47811.876   -278.09298   -278.09298 
Loop time of 35.7035 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.420 ns/day, 9.918 hours/ns, 28.008 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.318     | 35.318     | 35.318     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094035   | 0.094035   | 0.094035   |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26998    | 0.26998    | 0.26998    |   0.0 |  0.76
Other   |            | 0.02195    |            |       |  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:  826342 ave 826342 max 826342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826342
Ave neighs/atom = 206.585
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 = 253.206336567503, Press = 0.851450984153265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13898.484   -13898.484   -14029.448   -14029.448    253.35901    253.35901    47811.876    47811.876   -278.09298   -278.09298 
   29000   -13897.185   -13897.185   -14025.094   -14025.094    247.44817    247.44817    47809.748    47809.748    206.38701    206.38701 
Loop time of 35.7249 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.418 ns/day, 9.924 hours/ns, 27.992 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.219     | 35.219     | 35.219     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093606   | 0.093606   | 0.093606   |   0.0 |  0.26
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.35093    | 0.35093    | 0.35093    |   0.0 |  0.98
Other   |            | 0.06183    |            |       |  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:  826790 ave 826790 max 826790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826790
Ave neighs/atom = 206.697
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 = 253.222745206242, Press = 1.35806107654694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13897.185   -13897.185   -14025.094   -14025.094    247.44817    247.44817    47809.748    47809.748    206.38701    206.38701 
   30000    -13894.55    -13894.55     -14027.1     -14027.1    256.42681    256.42681    47777.748    47777.748     969.0516     969.0516 
Loop time of 35.7372 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.418 ns/day, 9.927 hours/ns, 27.982 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.2       | 35.2       | 35.2       |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15366    | 0.15366    | 0.15366    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36127    | 0.36127    | 0.36127    |   0.0 |  1.01
Other   |            | 0.02196    |            |       |  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:  826888 ave 826888 max 826888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826888
Ave neighs/atom = 206.722
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 = 253.209502267515, Press = 2.2198017697518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -13894.55    -13894.55     -14027.1     -14027.1    256.42681    256.42681    47777.748    47777.748     969.0516     969.0516 
   31000   -13898.679   -13898.679   -14027.753   -14027.753    249.70245    249.70245    47756.656    47756.656     1480.411     1480.411 
Loop time of 33.2316 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.600 ns/day, 9.231 hours/ns, 30.092 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.846     | 32.846     | 32.846     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062792   | 0.062792   | 0.062792   |   0.0 |  0.19
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26053    | 0.26053    | 0.26053    |   0.0 |  0.78
Other   |            | 0.0618     |            |       |  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:  827326 ave 827326 max 827326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827326
Ave neighs/atom = 206.832
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 = 253.177538385799, Press = 1.32453344506686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13898.679   -13898.679   -14027.753   -14027.753    249.70245    249.70245    47756.656    47756.656     1480.411     1480.411 
   32000   -13896.555   -13896.555   -14026.837   -14026.837    252.03947    252.03947    47787.904    47787.904    694.60803    694.60803 
Loop time of 34.8407 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.480 ns/day, 9.678 hours/ns, 28.702 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.334     | 34.334     | 34.334     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17405    | 0.17405    | 0.17405    |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29095    | 0.29095    | 0.29095    |   0.0 |  0.84
Other   |            | 0.042      |            |       |  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:  827960 ave 827960 max 827960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827960
Ave neighs/atom = 206.99
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 = 253.177938106063, Press = 0.313336281971327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13896.555   -13896.555   -14026.837   -14026.837    252.03947    252.03947    47787.904    47787.904    694.60803    694.60803 
   33000   -13893.883   -13893.883   -14026.415   -14026.415    256.39314    256.39314    47802.011    47802.011    390.03638    390.03638 
Loop time of 39.5924 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.182 ns/day, 10.998 hours/ns, 25.257 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.169     | 39.169     | 39.169     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092928   | 0.092928   | 0.092928   |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24882    | 0.24882    | 0.24882    |   0.0 |  0.63
Other   |            | 0.08171    |            |       |  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:  827382 ave 827382 max 827382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827382
Ave neighs/atom = 206.845
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 = 253.163470240461, Press = 0.325331304576057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13893.883   -13893.883   -14026.415   -14026.415    256.39314    256.39314    47802.011    47802.011    390.03638    390.03638 
   34000   -13898.736   -13898.736    -14028.98    -14028.98    251.96561    251.96561    47760.652    47760.652    1257.7662    1257.7662 
Loop time of 35.9473 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.404 ns/day, 9.985 hours/ns, 27.819 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.402     | 35.402     | 35.402     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15342    | 0.15342    | 0.15342    |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37011    | 0.37011    | 0.37011    |   0.0 |  1.03
Other   |            | 0.02167    |            |       |  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:  827030 ave 827030 max 827030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827030
Ave neighs/atom = 206.757
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
47813.5228252839

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0