# 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 3.5200000256299973*${_u_distance}
variable latticeconst_converted equal 3.5200000256299973*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000002563
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000486135 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2089526979    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2089526979*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2089526979 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.49954
  ghost atom cutoff = 8.49954
  binsize = 4.24977, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.49954
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43614.209    43614.209    3964.2666    3964.2666 
    1000   -17463.155   -17463.155   -17627.337   -17627.337    317.62189    317.62189      43937.5      43937.5    394.67351    394.67351 
Loop time of 45.2833 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.908 ns/day, 12.579 hours/ns, 22.083 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.62      | 44.62      | 44.62      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18105    | 0.18105    | 0.18105    |   0.0 |  0.40
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.44019    | 0.44019    | 0.44019    |   0.0 |  0.97
Other   |            | 0.0418     |            |       |  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:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17463.155   -17463.155   -17627.337   -17627.337    317.62189    317.62189      43937.5      43937.5    394.67351    394.67351 
    2000   -17475.917   -17475.917   -17628.002   -17628.002    294.21877    294.21877    43967.926    43967.926   -1377.1157   -1377.1157 
Loop time of 49.4921 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.746 ns/day, 13.748 hours/ns, 20.205 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.745     | 48.745     | 48.745     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16348    | 0.16348    | 0.16348    |   0.0 |  0.33
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.52168    | 0.52168    | 0.52168    |   0.0 |  1.05
Other   |            | 0.06201    |            |       |  0.13

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:  901006 ave 901006 max 901006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901006
Ave neighs/atom = 225.251
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17475.917   -17475.917   -17628.002   -17628.002    294.21877    294.21877    43967.926    43967.926   -1377.1157   -1377.1157 
    3000   -17470.985   -17470.985   -17634.801   -17634.801    316.91263    316.91263    43943.268    43943.268   -275.03746   -275.03746 
Loop time of 49.1556 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.758 ns/day, 13.654 hours/ns, 20.344 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.559     | 48.559     | 48.559     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093776   | 0.093776   | 0.093776   |   0.0 |  0.19
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.44135    | 0.44135    | 0.44135    |   0.0 |  0.90
Other   |            | 0.06185    |            |       |  0.13

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:  900702 ave 900702 max 900702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900702
Ave neighs/atom = 225.175
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17470.985   -17470.985   -17634.801   -17634.801    316.91263    316.91263    43943.268    43943.268   -275.03746   -275.03746 
    4000   -17470.976   -17470.976   -17638.533   -17638.533    324.15072    324.15072    43899.024    43899.024    1321.5775    1321.5775 
Loop time of 48.1025 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.796 ns/day, 13.362 hours/ns, 20.789 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.509     | 47.509     | 47.509     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15301    | 0.15301    | 0.15301    |   0.0 |  0.32
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.37868    | 0.37868    | 0.37868    |   0.0 |  0.79
Other   |            | 0.06186    |            |       |  0.13

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:  900380 ave 900380 max 900380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900380
Ave neighs/atom = 225.095
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17470.976   -17470.976   -17638.533   -17638.533    324.15072    324.15072    43899.024    43899.024    1321.5775    1321.5775 
    5000   -17474.654   -17474.654   -17635.499   -17635.499    311.16457    311.16457    43918.068    43918.068    463.57872    463.57872 
Loop time of 46.6548 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.852 ns/day, 12.960 hours/ns, 21.434 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.048     | 46.048     | 46.048     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14377    | 0.14377    | 0.14377    |   0.0 |  0.31
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.38087    | 0.38087    | 0.38087    |   0.0 |  0.82
Other   |            | 0.08206    |            |       |  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:  901324 ave 901324 max 901324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901324
Ave neighs/atom = 225.331
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 = 312.252995345395, Press = -680.298092517652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17474.654   -17474.654   -17635.499   -17635.499    311.16457    311.16457    43918.068    43918.068    463.57872    463.57872 
    6000   -17469.736   -17469.736   -17636.016   -17636.016    321.67991    321.67991      43975.1      43975.1   -1502.4875   -1502.4875 
Loop time of 43.7185 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.976 ns/day, 12.144 hours/ns, 22.874 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.293     | 43.293     | 43.293     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11314    | 0.11314    | 0.11314    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29117    | 0.29117    | 0.29117    |   0.0 |  0.67
Other   |            | 0.02158    |            |       |  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:  900682 ave 900682 max 900682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900682
Ave neighs/atom = 225.171
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 = 312.731151585509, Press = -58.2680606525673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17469.736   -17469.736   -17636.016   -17636.016    321.67991    321.67991      43975.1      43975.1   -1502.4875   -1502.4875 
    7000   -17476.236   -17476.236    -17636.24    -17636.24     309.5381     309.5381    43975.333    43975.333    -1857.709    -1857.709 
Loop time of 45.6957 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.891 ns/day, 12.693 hours/ns, 21.884 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    | 45.195     | 45.195     | 45.195     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0932     | 0.0932     | 0.0932     |   0.0 |  0.20
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.36484    | 0.36484    | 0.36484    |   0.0 |  0.80
Other   |            | 0.04229    |            |       |  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:  900390 ave 900390 max 900390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900390
Ave neighs/atom = 225.097
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 = 313.062653917289, Press = 15.6069966348119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17476.236   -17476.236    -17636.24    -17636.24     309.5381     309.5381    43975.333    43975.333    -1857.709    -1857.709 
    8000   -17471.679   -17471.679   -17634.335   -17634.335    314.66812    314.66812    43881.394    43881.394    2100.4971    2100.4971 
Loop time of 42.5541 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.030 ns/day, 11.821 hours/ns, 23.499 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.023     | 42.023     | 42.023     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12378    | 0.12378    | 0.12378    |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3852     | 0.3852     | 0.3852     |   0.0 |  0.91
Other   |            | 0.022      |            |       |  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:  900682 ave 900682 max 900682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900682
Ave neighs/atom = 225.171
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 = 313.011666077419, Press = 4.87160088837198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17471.679   -17471.679   -17634.335   -17634.335    314.66812    314.66812    43881.394    43881.394    2100.4971    2100.4971 
    9000     -17476.4     -17476.4   -17637.921   -17637.921    312.47419    312.47419    43900.603    43900.603    1057.8809    1057.8809 
Loop time of 44.0141 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.963 ns/day, 12.226 hours/ns, 22.720 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.453     | 43.453     | 43.453     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17327    | 0.17327    | 0.17327    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32572    | 0.32572    | 0.32572    |   0.0 |  0.74
Other   |            | 0.06181    |            |       |  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:  901466 ave 901466 max 901466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901466
Ave neighs/atom = 225.367
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 = 312.978306311118, Press = -13.7520468765138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -17476.4     -17476.4   -17637.921   -17637.921    312.47419    312.47419    43900.603    43900.603    1057.8809    1057.8809 
   10000   -17474.095   -17474.095   -17634.486   -17634.486    310.28711    310.28711    43957.016    43957.016   -885.83023   -885.83023 
Loop time of 42.5748 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.029 ns/day, 11.826 hours/ns, 23.488 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.973     | 41.973     | 41.973     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13372    | 0.13372    | 0.13372    |   0.0 |  0.31
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.4255     | 0.4255     | 0.4255     |   0.0 |  1.00
Other   |            | 0.04203    |            |       |  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:  901016 ave 901016 max 901016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901016
Ave neighs/atom = 225.254
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 = 312.889552276303, Press = -11.4642234456735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17474.095   -17474.095   -17634.486   -17634.486    310.28711    310.28711    43957.016    43957.016   -885.83023   -885.83023 
   11000   -17471.928   -17471.928   -17633.928   -17633.928    313.39975    313.39975    43972.971    43972.971   -1565.7625   -1565.7625 
Loop time of 44.5785 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.938 ns/day, 12.383 hours/ns, 22.432 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.088     | 44.088     | 44.088     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10368    | 0.10368    | 0.10368    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32457    | 0.32457    | 0.32457    |   0.0 |  0.73
Other   |            | 0.0618     |            |       |  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:  900756 ave 900756 max 900756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900756
Ave neighs/atom = 225.189
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 = 313.049800326415, Press = -0.475898269375374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17471.928   -17471.928   -17633.928   -17633.928    313.39975    313.39975    43972.971    43972.971   -1565.7625   -1565.7625 
   12000   -17472.707   -17472.707   -17632.775   -17632.775    309.66186    309.66186    43899.352    43899.352    1469.6115    1469.6115 
Loop time of 44.3909 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.946 ns/day, 12.331 hours/ns, 22.527 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.773     | 43.773     | 43.773     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16395    | 0.16395    | 0.16395    |   0.0 |  0.37
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43199    | 0.43199    | 0.43199    |   0.0 |  0.97
Other   |            | 0.02181    |            |       |  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:  900440 ave 900440 max 900440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900440
Ave neighs/atom = 225.11
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 = 312.940156946301, Press = 2.98607176688333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17472.707   -17472.707   -17632.775   -17632.775    309.66186    309.66186    43899.352    43899.352    1469.6115    1469.6115 
   13000   -17468.124   -17468.124    -17629.22    -17629.22     311.6516     311.6516    43889.187    43889.187    1992.3048    1992.3048 
Loop time of 42.9968 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.009 ns/day, 11.944 hours/ns, 23.258 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.229     | 42.229     | 42.229     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10386    | 0.10386    | 0.10386    |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.60189    | 0.60189    | 0.60189    |   0.0 |  1.40
Other   |            | 0.06192    |            |       |  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:  901110 ave 901110 max 901110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901110
Ave neighs/atom = 225.278
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 = 313.071608790843, Press = -6.98095647342253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17468.124   -17468.124    -17629.22    -17629.22     311.6516     311.6516    43889.187    43889.187    1992.3048    1992.3048 
   14000   -17476.119   -17476.119    -17635.61    -17635.61    308.54622    308.54622    43956.143    43956.143   -1065.2867   -1065.2867 
Loop time of 44.7732 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.930 ns/day, 12.437 hours/ns, 22.335 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    | 44.293     | 44.293     | 44.293     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11383    | 0.11383    | 0.11383    |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32494    | 0.32494    | 0.32494    |   0.0 |  0.73
Other   |            | 0.0414     |            |       |  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:  901392 ave 901392 max 901392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901392
Ave neighs/atom = 225.348
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 = 313.091222630882, Press = -9.1494583866981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17476.119   -17476.119    -17635.61    -17635.61    308.54622    308.54622    43956.143    43956.143   -1065.2867   -1065.2867 
   15000   -17471.633   -17471.633   -17632.565   -17632.565    311.33354    311.33354    43967.342    43967.342   -1173.5083   -1173.5083 
Loop time of 50.5763 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.708 ns/day, 14.049 hours/ns, 19.772 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.883     | 49.883     | 49.883     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16616    | 0.16616    | 0.16616    |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48433    | 0.48433    | 0.48433    |   0.0 |  0.96
Other   |            | 0.04284    |            |       |  0.08

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:  900424 ave 900424 max 900424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900424
Ave neighs/atom = 225.106
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 = 312.910612831032, Press = -1.79184263336798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17471.633   -17471.633   -17632.565   -17632.565    311.33354    311.33354    43967.342    43967.342   -1173.5083   -1173.5083 
   16000   -17475.451   -17475.451    -17634.77    -17634.77    308.21282    308.21282    43928.334    43928.334    213.13553    213.13553 
Loop time of 50.1883 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.722 ns/day, 13.941 hours/ns, 19.925 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.343     | 49.343     | 49.343     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19377    | 0.19377    | 0.19377    |   0.0 |  0.39
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52897    | 0.52897    | 0.52897    |   0.0 |  1.05
Other   |            | 0.122      |            |       |  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:  900696 ave 900696 max 900696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900696
Ave neighs/atom = 225.174
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 = 312.851436208201, Press = 0.0667681531370799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17475.451   -17475.451    -17634.77    -17634.77    308.21282    308.21282    43928.334    43928.334    213.13553    213.13553 
   17000   -17471.264   -17471.264    -17633.44    -17633.44    313.74134    313.74134    43917.262    43917.262    802.08012    802.08012 
Loop time of 46.8674 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.843 ns/day, 13.019 hours/ns, 21.337 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.037     | 46.037     | 46.037     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22303    | 0.22303    | 0.22303    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53582    | 0.53582    | 0.53582    |   0.0 |  1.14
Other   |            | 0.07166    |            |       |  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:  900890 ave 900890 max 900890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900890
Ave neighs/atom = 225.222
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 = 313.02308612373, Press = -2.39965578327788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17471.264   -17471.264    -17633.44    -17633.44    313.74134    313.74134    43917.262    43917.262    802.08012    802.08012 
   18000   -17472.827   -17472.827   -17634.385   -17634.385    312.54535    312.54535    43922.804    43922.804    530.48948    530.48948 
Loop time of 45.189 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.912 ns/day, 12.552 hours/ns, 22.129 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.629     | 44.629     | 44.629     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11351    | 0.11351    | 0.11351    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40482    | 0.40482    | 0.40482    |   0.0 |  0.90
Other   |            | 0.04164    |            |       |  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:  901190 ave 901190 max 901190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901190
Ave neighs/atom = 225.298
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 = 313.044727388053, Press = -2.99259597093392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17472.827   -17472.827   -17634.385   -17634.385    312.54535    312.54535    43922.804    43922.804    530.48948    530.48948 
   19000   -17474.519   -17474.519   -17636.075   -17636.075    312.54143    312.54143    43939.511    43939.511   -165.36522   -165.36522 
Loop time of 47.0307 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.837 ns/day, 13.064 hours/ns, 21.263 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.491     | 46.491     | 46.491     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073282   | 0.073282   | 0.073282   |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42493    | 0.42493    | 0.42493    |   0.0 |  0.90
Other   |            | 0.04193    |            |       |  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:  900772 ave 900772 max 900772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900772
Ave neighs/atom = 225.193
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 = 313.040996062645, Press = -3.5368858571421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17474.519   -17474.519   -17636.075   -17636.075    312.54143    312.54143    43939.511    43939.511   -165.36522   -165.36522 
   20000   -17469.009   -17469.009   -17630.995   -17630.995    313.37295    313.37295     43960.65     43960.65   -783.50937   -783.50937 
Loop time of 47.2001 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.831 ns/day, 13.111 hours/ns, 21.186 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.601     | 46.601     | 46.601     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092611   | 0.092611   | 0.092611   |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42491    | 0.42491    | 0.42491    |   0.0 |  0.90
Other   |            | 0.08183    |            |       |  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:  900640 ave 900640 max 900640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900640
Ave neighs/atom = 225.16
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 = 313.082668439735, Press = -1.76819768443923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17469.009   -17469.009   -17630.995   -17630.995    313.37295    313.37295     43960.65     43960.65   -783.50937   -783.50937 
   21000    -17473.01    -17473.01   -17632.424   -17632.424    308.39701    308.39701    43926.977    43926.977     487.6026     487.6026 
Loop time of 45.1879 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.912 ns/day, 12.552 hours/ns, 22.130 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.569     | 44.569     | 44.569     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17302    | 0.17302    | 0.17302    |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4041     | 0.4041     | 0.4041     |   0.0 |  0.89
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:  900576 ave 900576 max 900576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900576
Ave neighs/atom = 225.144
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 = 313.192252464802, Press = 1.1049206937497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -17473.01    -17473.01   -17632.424   -17632.424    308.39701    308.39701    43926.977    43926.977     487.6026     487.6026 
   22000     -17473.7     -17473.7   -17635.633   -17635.633    313.26958    313.26958    43866.663    43866.663    2650.4589    2650.4589 
Loop time of 45.4513 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.901 ns/day, 12.625 hours/ns, 22.002 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.992     | 44.992     | 44.992     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13309    | 0.13309    | 0.13309    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28437    | 0.28437    | 0.28437    |   0.0 |  0.63
Other   |            | 0.04171    |            |       |  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:  900866 ave 900866 max 900866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900866
Ave neighs/atom = 225.216
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 = 313.245711915339, Press = -1.83502986556472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000     -17473.7     -17473.7   -17635.633   -17635.633    313.26958    313.26958    43866.663    43866.663    2650.4589    2650.4589 
   23000   -17473.234   -17473.234   -17633.812   -17633.812    310.64893    310.64893    43928.715    43928.715    170.34106    170.34106 
Loop time of 45.1297 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.914 ns/day, 12.536 hours/ns, 22.158 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.605     | 44.605     | 44.605     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093014   | 0.093014   | 0.093014   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36597    | 0.36597    | 0.36597    |   0.0 |  0.81
Other   |            | 0.06611    |            |       |  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:  901508 ave 901508 max 901508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901508
Ave neighs/atom = 225.377
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 = 313.31662116088, Press = -4.88665040697665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17473.234   -17473.234   -17633.812   -17633.812    310.64893    310.64893    43928.715    43928.715    170.34106    170.34106 
   24000   -17471.406   -17471.406   -17631.692   -17631.692    310.08349    310.08349    43959.416    43959.416   -818.11749   -818.11749 
Loop time of 46.4742 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.859 ns/day, 12.910 hours/ns, 21.517 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.837     | 45.837     | 45.837     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15899    | 0.15899    | 0.15899    |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43661    | 0.43661    | 0.43661    |   0.0 |  0.94
Other   |            | 0.04176    |            |       |  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:  900786 ave 900786 max 900786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900786
Ave neighs/atom = 225.196
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 = 313.28026316659, Press = -2.19979633809213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17471.406   -17471.406   -17631.692   -17631.692    310.08349    310.08349    43959.416    43959.416   -818.11749   -818.11749 
   25000   -17468.479   -17468.479   -17631.726   -17631.726    315.81184    315.81184    43947.214    43947.214   -334.98846   -334.98846 
Loop time of 46.8536 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.844 ns/day, 13.015 hours/ns, 21.343 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.385     | 46.385     | 46.385     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16244    | 0.16244    | 0.16244    |   0.0 |  0.35
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.26422    | 0.26422    | 0.26422    |   0.0 |  0.56
Other   |            | 0.04181    |            |       |  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:  900668 ave 900668 max 900668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900668
Ave neighs/atom = 225.167
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 = 313.294216169876, Press = -1.0334006448615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17468.479   -17468.479   -17631.726   -17631.726    315.81184    315.81184    43947.214    43947.214   -334.98846   -334.98846 
   26000   -17474.978   -17474.978   -17635.184   -17635.184    309.92951    309.92951    43925.572    43925.572    348.20798    348.20798 
Loop time of 45.835 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.885 ns/day, 12.732 hours/ns, 21.817 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.163     | 45.163     | 45.163     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17286    | 0.17286    | 0.17286    |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46715    | 0.46715    | 0.46715    |   0.0 |  1.02
Other   |            | 0.03165    |            |       |  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:  900634 ave 900634 max 900634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900634
Ave neighs/atom = 225.159
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 = 313.276470863624, Press = -1.36568647990442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17474.978   -17474.978   -17635.184   -17635.184    309.92951    309.92951    43925.572    43925.572    348.20798    348.20798 
   27000   -17465.084   -17465.084   -17632.653   -17632.653    324.17384    324.17384    43925.151    43925.151    637.01203    637.01203 
Loop time of 45.2936 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.908 ns/day, 12.582 hours/ns, 22.078 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    | 44.743     | 44.743     | 44.743     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083282   | 0.083282   | 0.083282   |   0.0 |  0.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40532    | 0.40532    | 0.40532    |   0.0 |  0.89
Other   |            | 0.062      |            |       |  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:  900784 ave 900784 max 900784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900784
Ave neighs/atom = 225.196
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 = 313.31903383555, Press = -2.13524071132712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17465.084   -17465.084   -17632.653   -17632.653    324.17384    324.17384    43925.151    43925.151    637.01203    637.01203 
   28000   -17472.533   -17472.533   -17633.907   -17633.907    312.18855    312.18855    43932.928    43932.928    51.841046    51.841046 
Loop time of 42.0504 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.055 ns/day, 11.681 hours/ns, 23.781 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.55      | 41.55      | 41.55      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092712   | 0.092712   | 0.092712   |   0.0 |  0.22
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.35587    | 0.35587    | 0.35587    |   0.0 |  0.85
Other   |            | 0.05189    |            |       |  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:  901026 ave 901026 max 901026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901026
Ave neighs/atom = 225.256
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 = 313.356970057003, Press = -3.15150754032609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17472.533   -17472.533   -17633.907   -17633.907    312.18855    312.18855    43932.928    43932.928    51.841046    51.841046 
   29000   -17470.926   -17470.926   -17633.691   -17633.691    314.87996    314.87996    43992.583    43992.583   -2250.2147   -2250.2147 
Loop time of 39.326 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.197 ns/day, 10.924 hours/ns, 25.428 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.839     | 38.839     | 38.839     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072549   | 0.072549   | 0.072549   |   0.0 |  0.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37326    | 0.37326    | 0.37326    |   0.0 |  0.95
Other   |            | 0.0415     |            |       |  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:  900786 ave 900786 max 900786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900786
Ave neighs/atom = 225.196
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 = 313.417802179625, Press = -1.93819423455588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17470.926   -17470.926   -17633.691   -17633.691    314.87996    314.87996    43992.583    43992.583   -2250.2147   -2250.2147 
   30000     -17472.3     -17472.3   -17634.352   -17634.352      313.501      313.501    43949.684    43949.684   -710.67338   -710.67338 
Loop time of 40.053 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.157 ns/day, 11.126 hours/ns, 24.967 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    | 39.464     | 39.464     | 39.464     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1641     | 0.1641     | 0.1641     |   0.0 |  0.41
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.38311    | 0.38311    | 0.38311    |   0.0 |  0.96
Other   |            | 0.04147    |            |       |  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:  900450 ave 900450 max 900450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900450
Ave neighs/atom = 225.113
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 = 313.413452408859, Press = 0.995523247152436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000     -17472.3     -17472.3   -17634.352   -17634.352      313.501      313.501    43949.684    43949.684   -710.67338   -710.67338 
   31000   -17471.713   -17471.713   -17635.213   -17635.213    316.30137    316.30137    43891.092    43891.092    1650.4565    1650.4565 
Loop time of 38.7448 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.230 ns/day, 10.762 hours/ns, 25.810 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.368     | 38.368     | 38.368     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051945   | 0.051945   | 0.051945   |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28359    | 0.28359    | 0.28359    |   0.0 |  0.73
Other   |            | 0.04145    |            |       |  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:  900844 ave 900844 max 900844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900844
Ave neighs/atom = 225.211
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 = 313.361301162285, Press = -0.299323800059634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17471.713   -17471.713   -17635.213   -17635.213    316.30137    316.30137    43891.092    43891.092    1650.4565    1650.4565 
   32000   -17471.649   -17471.649    -17636.52    -17636.52    318.95484    318.95484     43907.71     43907.71    955.30196    955.30196 
Loop time of 39.898 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.166 ns/day, 11.083 hours/ns, 25.064 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.439     | 39.439     | 39.439     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082898   | 0.082898   | 0.082898   |   0.0 |  0.21
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33408    | 0.33408    | 0.33408    |   0.0 |  0.84
Other   |            | 0.04235    |            |       |  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:  901234 ave 901234 max 901234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901234
Ave neighs/atom = 225.309
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 = 313.28013984542, Press = -2.62994589721671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17471.649   -17471.649    -17636.52    -17636.52    318.95484    318.95484     43907.71     43907.71    955.30196    955.30196 
   33000   -17475.743   -17475.743   -17634.459   -17634.459    307.04633    307.04633    43958.801    43958.801   -1084.5468   -1084.5468 
Loop time of 38.2106 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.261 ns/day, 10.614 hours/ns, 26.171 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    | 37.748     | 37.748     | 37.748     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073237   | 0.073237   | 0.073237   |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34736    | 0.34736    | 0.34736    |   0.0 |  0.91
Other   |            | 0.04187    |            |       |  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:  901074 ave 901074 max 901074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901074
Ave neighs/atom = 225.268
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 = 313.273983726431, Press = -2.59105861614508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17475.743   -17475.743   -17634.459   -17634.459    307.04633    307.04633    43958.801    43958.801   -1084.5468   -1084.5468 
   34000   -17471.454   -17471.454   -17630.557   -17630.557    307.79591    307.79591    43977.379    43977.379   -1565.4327   -1565.4327 
Loop time of 37.7425 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.289 ns/day, 10.484 hours/ns, 26.495 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    | 37.235     | 37.235     | 37.235     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072172   | 0.072172   | 0.072172   |   0.0 |  0.19
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.37338    | 0.37338    | 0.37338    |   0.0 |  0.99
Other   |            | 0.06153    |            |       |  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:  900740 ave 900740 max 900740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900740
Ave neighs/atom = 225.185
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 = 313.335604793493, Press = -0.258122231250253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17471.454   -17471.454   -17630.557   -17630.557    307.79591    307.79591    43977.379    43977.379   -1565.4327   -1565.4327 
   35000   -17468.481   -17468.481    -17631.88    -17631.88    316.10632    316.10632    43917.274    43917.274    837.31362    837.31362 
Loop time of 37.5314 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.302 ns/day, 10.425 hours/ns, 26.644 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    | 37.013     | 37.013     | 37.013     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072249   | 0.072249   | 0.072249   |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36448    | 0.36448    | 0.36448    |   0.0 |  0.97
Other   |            | 0.08157    |            |       |  0.22

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:  900422 ave 900422 max 900422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900422
Ave neighs/atom = 225.106
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 = 313.316988329568, Press = 0.402611232038792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17468.481   -17468.481    -17631.88    -17631.88    316.10632    316.10632    43917.274    43917.274    837.31362    837.31362 
   36000   -17471.672   -17471.672   -17634.255   -17634.255    314.52864    314.52864    43886.521    43886.521     1838.092     1838.092 
Loop time of 37.1229 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.327 ns/day, 10.312 hours/ns, 26.938 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.705     | 36.705     | 36.705     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072639   | 0.072639   | 0.072639   |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29345    | 0.29345    | 0.29345    |   0.0 |  0.79
Other   |            | 0.0517     |            |       |  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:  901394 ave 901394 max 901394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901394
Ave neighs/atom = 225.349
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 = 313.321937048394, Press = -1.56038129186513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17471.672   -17471.672   -17634.255   -17634.255    314.52864    314.52864    43886.521    43886.521     1838.092     1838.092 
   37000   -17471.227   -17471.227    -17635.52    -17635.52    317.83506    317.83506    43946.083    43946.083   -566.58811   -566.58811 
Loop time of 35.3553 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.444 ns/day, 9.821 hours/ns, 28.284 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.75      | 34.75      | 34.75      |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13287    | 0.13287    | 0.13287    |   0.0 |  0.38
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.45118    | 0.45118    | 0.45118    |   0.0 |  1.28
Other   |            | 0.0215     |            |       |  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:  901400 ave 901400 max 901400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901400
Ave neighs/atom = 225.35
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 = 313.308237827751, Press = -2.33733770136165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17471.227   -17471.227    -17635.52    -17635.52    317.83506    317.83506    43946.083    43946.083   -566.58811   -566.58811 
   38000   -17481.379   -17481.379   -17638.791   -17638.791    304.52435    304.52435    43962.732    43962.732   -1550.1646   -1550.1646 
Loop time of 36.9873 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.336 ns/day, 10.274 hours/ns, 27.036 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.325     | 36.325     | 36.325     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17254    | 0.17254    | 0.17254    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4684     | 0.4684     | 0.4684     |   0.0 |  1.27
Other   |            | 0.02139    |            |       |  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:  900866 ave 900866 max 900866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900866
Ave neighs/atom = 225.216
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 = 313.287666256878, Press = -1.2913210869953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17481.379   -17481.379   -17638.791   -17638.791    304.52435    304.52435    43962.732    43962.732   -1550.1646   -1550.1646 
   39000   -17469.914   -17469.914   -17631.409   -17631.409    312.42409    312.42409    43945.944    43945.944    -454.0549    -454.0549 
Loop time of 33.4187 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.585 ns/day, 9.283 hours/ns, 29.923 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.999     | 32.999     | 32.999     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11238    | 0.11238    | 0.11238    |   0.0 |  0.34
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.28553    | 0.28553    | 0.28553    |   0.0 |  0.85
Other   |            | 0.02142    |            |       |  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:  900472 ave 900472 max 900472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900472
Ave neighs/atom = 225.118
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 = 313.23754838297, Press = 0.97691727088113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17469.914   -17469.914   -17631.409   -17631.409    312.42409    312.42409    43945.944    43945.944    -454.0549    -454.0549 
   40000    -17475.22    -17475.22   -17636.136   -17636.136    311.30216    311.30216    43831.697    43831.697    3886.7655    3886.7655 
Loop time of 31.1297 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.775 ns/day, 8.647 hours/ns, 32.124 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.724     | 30.724     | 30.724     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1324     | 0.1324     | 0.1324     |   0.0 |  0.43
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.25108    | 0.25108    | 0.25108    |   0.0 |  0.81
Other   |            | 0.0217     |            |       |  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:  900900 ave 900900 max 900900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900900
Ave neighs/atom = 225.225
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
43934.4786408526

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0