# 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 3.52732940018177*${_u_distance}
variable latticeconst_converted equal 3.52732940018177*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52732940018177
Lattice spacing in x,y,z = 3.52733 3.52733 3.52733
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2733 35.2733 35.2733)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00110221 secs

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

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_004
pair_coeff * * Ni 
#=== END kim_interactions ====================================


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 43887.2182781029    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43887.2182781029/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43887.2182781029/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43887.2182781029/(1*1*${_u_distance})
variable      V0_metal equal 43887.2182781029/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43887.2182781029*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43887.2182781029 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 = 10.1329
  ghost atom cutoff = 10.1329
  binsize = 5.06647, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.1329
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16613.999   -16613.999   -16775.869   -16775.869       313.15       313.15    43887.218    43887.218    3939.5646    3939.5646 
    1000    -16441.74    -16441.74   -16611.728   -16611.728    328.85339    328.85339    44211.467    44211.467    2308.7825    2308.7825 
Loop time of 53.3143 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.621 ns/day, 14.810 hours/ns, 18.757 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.763     | 52.763     | 52.763     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12061    | 0.12061    | 0.12061    |   0.0 |  0.23
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.37478    | 0.37478    | 0.37478    |   0.0 |  0.70
Other   |            | 0.05553    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 380
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -16441.74    -16441.74   -16611.728   -16611.728    328.85339    328.85339    44211.467    44211.467    2308.7825    2308.7825 
    2000   -16452.414   -16452.414   -16616.664   -16616.664     317.7538     317.7538    44240.565    44240.565    639.83869    639.83869 
Loop time of 55.6749 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.552 ns/day, 15.465 hours/ns, 17.961 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.128     | 55.128     | 55.128     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1798     | 0.1798     | 0.1798     |   0.0 |  0.32
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.33716    | 0.33716    | 0.33716    |   0.0 |  0.61
Other   |            | 0.03034    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52041e+06 ave 1.52041e+06 max 1.52041e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520412
Ave neighs/atom = 380.103
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16452.414   -16452.414   -16616.664   -16616.664     317.7538     317.7538    44240.565    44240.565    639.83869    639.83869 
    3000   -16448.941   -16448.941   -16616.013   -16616.013    323.21228    323.21228    44268.245    44268.245   -402.77926   -402.77926 
Loop time of 53.17 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.625 ns/day, 14.769 hours/ns, 18.808 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.751     | 52.751     | 52.751     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11508    | 0.11508    | 0.11508    |   0.0 |  0.22
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.26055    | 0.26055    | 0.26055    |   0.0 |  0.49
Other   |            | 0.04318    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519858
Ave neighs/atom = 379.964
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16448.941   -16448.941   -16616.013   -16616.013    323.21228    323.21228    44268.245    44268.245   -402.77926   -402.77926 
    4000   -16449.497   -16449.497   -16614.276   -16614.276    318.77714    318.77714    44278.443    44278.443   -743.87091   -743.87091 
Loop time of 61.381 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.408 ns/day, 17.050 hours/ns, 16.292 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.841     | 60.841     | 60.841     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16415    | 0.16415    | 0.16415    |   0.0 |  0.27
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.34467    | 0.34467    | 0.34467    |   0.0 |  0.56
Other   |            | 0.03083    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51967e+06 ave 1.51967e+06 max 1.51967e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519670
Ave neighs/atom = 379.918
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16449.497   -16449.497   -16614.276   -16614.276    318.77714    318.77714    44278.443    44278.443   -743.87091   -743.87091 
    5000    -16450.03    -16450.03   -16613.114   -16613.114    315.49564    315.49564    44293.679    44293.679   -1384.5708   -1384.5708 
Loop time of 62.9559 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.372 ns/day, 17.488 hours/ns, 15.884 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.381     | 62.381     | 62.381     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12266    | 0.12266    | 0.12266    |   0.0 |  0.19
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.39504    | 0.39504    | 0.39504    |   0.0 |  0.63
Other   |            | 0.05681    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51968e+06 ave 1.51968e+06 max 1.51968e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519678
Ave neighs/atom = 379.92
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 = 313.957318075984, Press = -302.108075128417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -16450.03    -16450.03   -16613.114   -16613.114    315.49564    315.49564    44293.679    44293.679   -1384.5708   -1384.5708 
    6000   -16449.381   -16449.381   -16612.361   -16612.361    315.29541    315.29541    44312.777    44312.777   -2098.1477   -2098.1477 
Loop time of 57.0648 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.514 ns/day, 15.851 hours/ns, 17.524 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.547     | 56.547     | 56.547     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18361    | 0.18361    | 0.18361    |   0.0 |  0.32
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30111    | 0.30111    | 0.30111    |   0.0 |  0.53
Other   |            | 0.03276    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51926e+06 ave 1.51926e+06 max 1.51926e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519260
Ave neighs/atom = 379.815
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 = 312.717524312665, Press = -23.711345672995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16449.381   -16449.381   -16612.361   -16612.361    315.29541    315.29541    44312.777    44312.777   -2098.1477   -2098.1477 
    7000   -16451.082   -16451.082   -16613.749   -16613.749    314.69083    314.69083    44327.371    44327.371   -2796.0437   -2796.0437 
Loop time of 60.1524 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.436 ns/day, 16.709 hours/ns, 16.624 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.627     | 59.627     | 59.627     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14092    | 0.14092    | 0.14092    |   0.0 |  0.23
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.3411     | 0.3411     | 0.3411     |   0.0 |  0.57
Other   |            | 0.04313    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519116
Ave neighs/atom = 379.779
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 = 313.230166161967, Press = -9.62960159955773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16451.082   -16451.082   -16613.749   -16613.749    314.69083    314.69083    44327.371    44327.371   -2796.0437   -2796.0437 
    8000   -16446.685   -16446.685   -16610.813   -16610.813    317.51686    317.51686    44314.184    44314.184   -1991.1832   -1991.1832 
Loop time of 52.5595 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.644 ns/day, 14.600 hours/ns, 19.026 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.143     | 52.143     | 52.143     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10825    | 0.10825    | 0.10825    |   0.0 |  0.21
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.27834    | 0.27834    | 0.27834    |   0.0 |  0.53
Other   |            | 0.03018    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51906e+06 ave 1.51906e+06 max 1.51906e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519060
Ave neighs/atom = 379.765
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 = 313.34318361475, Press = 3.31282259471008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16446.685   -16446.685   -16610.813   -16610.813    317.51686    317.51686    44314.184    44314.184   -1991.1832   -1991.1832 
    9000   -16455.455   -16455.455   -16615.952   -16615.952    310.49139    310.49139    44280.133    44280.133   -1002.5673   -1002.5673 
Loop time of 60.8926 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.915 hours/ns, 16.422 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.341     | 60.341     | 60.341     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10813    | 0.10813    | 0.10813    |   0.0 |  0.18
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.38685    | 0.38685    | 0.38685    |   0.0 |  0.64
Other   |            | 0.05642    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51929e+06 ave 1.51929e+06 max 1.51929e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519290
Ave neighs/atom = 379.822
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 = 312.969537459827, Press = 2.33109977094627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16455.455   -16455.455   -16615.952   -16615.952    310.49139    310.49139    44280.133    44280.133   -1002.5673   -1002.5673 
   10000   -16451.396   -16451.396   -16612.301   -16612.301     311.2813     311.2813    44274.329    44274.329    -526.2616    -526.2616 
Loop time of 52.2571 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.653 ns/day, 14.516 hours/ns, 19.136 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.837     | 51.837     | 51.837     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12356    | 0.12356    | 0.12356    |   0.0 |  0.24
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.26623    | 0.26623    | 0.26623    |   0.0 |  0.51
Other   |            | 0.03028    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51931e+06 ave 1.51931e+06 max 1.51931e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519306
Ave neighs/atom = 379.827
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 = 313.092859025465, Press = 2.25641562415515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16451.396   -16451.396   -16612.301   -16612.301     311.2813     311.2813    44274.329    44274.329    -526.2616    -526.2616 
   11000   -16445.391   -16445.391   -16610.575   -16610.575     319.5591     319.5591    44282.305    44282.305   -649.48184   -649.48184 
Loop time of 50.918 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.697 ns/day, 14.144 hours/ns, 19.639 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.409     | 50.409     | 50.409     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14728    | 0.14728    | 0.14728    |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28374    | 0.28374    | 0.28374    |   0.0 |  0.56
Other   |            | 0.07749    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51943e+06 ave 1.51943e+06 max 1.51943e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519432
Ave neighs/atom = 379.858
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 = 313.338625035402, Press = 3.2378892447031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16445.391   -16445.391   -16610.575   -16610.575     319.5591     319.5591    44282.305    44282.305   -649.48184   -649.48184 
   12000   -16452.387   -16452.387   -16610.279   -16610.279    305.45439    305.45439    44271.519    44271.519   -360.35102   -360.35102 
Loop time of 52.9971 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.630 ns/day, 14.721 hours/ns, 18.869 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.516     | 52.516     | 52.516     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11216    | 0.11216    | 0.11216    |   0.0 |  0.21
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.33861    | 0.33861    | 0.33861    |   0.0 |  0.64
Other   |            | 0.0301     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51949e+06 ave 1.51949e+06 max 1.51949e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519492
Ave neighs/atom = 379.873
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 = 313.464418246918, Press = 9.8709799025507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16452.387   -16452.387   -16610.279   -16610.279    305.45439    305.45439    44271.519    44271.519   -360.35102   -360.35102 
   13000   -16448.881   -16448.881   -16610.058   -16610.058    311.80893    311.80893    44247.667    44247.667    720.74352    720.74352 
Loop time of 52.6964 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.640 ns/day, 14.638 hours/ns, 18.977 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.192     | 52.192     | 52.192     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11418    | 0.11418    | 0.11418    |   0.0 |  0.22
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.33385    | 0.33385    | 0.33385    |   0.0 |  0.63
Other   |            | 0.0567     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519732
Ave neighs/atom = 379.933
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 = 313.577031636525, Press = 9.01865876114408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16448.881   -16448.881   -16610.058   -16610.058    311.80893    311.80893    44247.667    44247.667    720.74352    720.74352 
   14000   -16448.372   -16448.372   -16614.692   -16614.692    321.75866    321.75866    44245.049    44245.049    628.62053    628.62053 
Loop time of 64.5984 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.337 ns/day, 17.944 hours/ns, 15.480 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.006     | 64.006     | 64.006     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17148    | 0.17148    | 0.17148    |   0.0 |  0.27
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.37271    | 0.37271    | 0.37271    |   0.0 |  0.58
Other   |            | 0.0482     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519964
Ave neighs/atom = 379.991
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 = 313.32735343307, Press = 3.92930098791329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16448.372   -16448.372   -16614.692   -16614.692    321.75866    321.75866    44245.049    44245.049    628.62053    628.62053 
   15000   -16455.343   -16455.343    -16618.02    -16618.02    314.70867    314.70867    44233.725    44233.725     749.2108     749.2108 
Loop time of 55.2294 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.564 ns/day, 15.342 hours/ns, 18.106 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.72      | 54.72      | 54.72      |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14245    | 0.14245    | 0.14245    |   0.0 |  0.26
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.30249    | 0.30249    | 0.30249    |   0.0 |  0.55
Other   |            | 0.0647     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52006e+06 ave 1.52006e+06 max 1.52006e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520056
Ave neighs/atom = 380.014
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 = 313.256332570906, Press = 0.680702977673096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16455.343   -16455.343    -16618.02    -16618.02    314.70867    314.70867    44233.725    44233.725     749.2108     749.2108 
   16000    -16447.38    -16447.38   -16608.727   -16608.727    312.13616    312.13616    44241.514    44241.514     1097.381     1097.381 
Loop time of 52.836 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.635 ns/day, 14.677 hours/ns, 18.926 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.297     | 52.297     | 52.297     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15201    | 0.15201    | 0.15201    |   0.0 |  0.29
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.33916    | 0.33916    | 0.33916    |   0.0 |  0.64
Other   |            | 0.04746    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52006e+06 ave 1.52006e+06 max 1.52006e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520060
Ave neighs/atom = 380.015
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 = 313.057538394099, Press = -0.304164430520253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -16447.38    -16447.38   -16608.727   -16608.727    312.13616    312.13616    44241.514    44241.514     1097.381     1097.381 
   17000   -16450.532   -16450.532   -16611.706   -16611.706    311.80162    311.80162    44208.742    44208.742    2228.6521    2228.6521 
Loop time of 51.6581 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.673 ns/day, 14.349 hours/ns, 19.358 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.215     | 51.215     | 51.215     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10848    | 0.10848    | 0.10848    |   0.0 |  0.21
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30105    | 0.30105    | 0.30105    |   0.0 |  0.58
Other   |            | 0.03312    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52008e+06 ave 1.52008e+06 max 1.52008e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520080
Ave neighs/atom = 380.02
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 = 312.940295449498, Press = -3.70224704305261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16450.532   -16450.532   -16611.706   -16611.706    311.80162    311.80162    44208.742    44208.742    2228.6521    2228.6521 
   18000   -16445.395   -16445.395   -16611.934   -16611.934    322.18015    322.18015    44227.576    44227.576    1543.6481    1543.6481 
Loop time of 56.9909 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.516 ns/day, 15.831 hours/ns, 17.547 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.469     | 56.469     | 56.469     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13025    | 0.13025    | 0.13025    |   0.0 |  0.23
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.32979    | 0.32979    | 0.32979    |   0.0 |  0.58
Other   |            | 0.06144    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52035e+06 ave 1.52035e+06 max 1.52035e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520346
Ave neighs/atom = 380.087
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 = 312.97054502344, Press = -6.06165831798705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16445.395   -16445.395   -16611.934   -16611.934    322.18015    322.18015    44227.576    44227.576    1543.6481    1543.6481 
   19000   -16450.793   -16450.793   -16612.256   -16612.256    312.36044    312.36044    44258.561    44258.561    109.06476    109.06476 
Loop time of 61.2011 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.412 ns/day, 17.000 hours/ns, 16.340 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.532     | 60.532     | 60.532     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15687    | 0.15687    | 0.15687    |   0.0 |  0.26
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.40556    | 0.40556    | 0.40556    |   0.0 |  0.66
Other   |            | 0.1069     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52016e+06 ave 1.52016e+06 max 1.52016e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520164
Ave neighs/atom = 380.041
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 = 313.074738207458, Press = -3.54910591368522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16450.793   -16450.793   -16612.256   -16612.256    312.36044    312.36044    44258.561    44258.561    109.06476    109.06476 
   20000   -16449.116   -16449.116   -16612.008   -16612.008    315.12552    315.12552    44273.631    44273.631   -452.63444   -452.63444 
Loop time of 57.6688 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.498 ns/day, 16.019 hours/ns, 17.340 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.074     | 57.074     | 57.074     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15313    | 0.15313    | 0.15313    |   0.0 |  0.27
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.38518    | 0.38518    | 0.38518    |   0.0 |  0.67
Other   |            | 0.05684    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519816
Ave neighs/atom = 379.954
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 = 313.101937753273, Press = -2.51713252619759
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16449.116   -16449.116   -16612.008   -16612.008    315.12552    315.12552    44273.631    44273.631   -452.63444   -452.63444 
   21000   -16448.114   -16448.114   -16606.515   -16606.515    306.43797    306.43797    44284.923    44284.923   -622.84679   -622.84679 
Loop time of 53.2603 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.622 ns/day, 14.795 hours/ns, 18.776 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.802     | 52.802     | 52.802     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10811    | 0.10811    | 0.10811    |   0.0 |  0.20
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.30679    | 0.30679    | 0.30679    |   0.0 |  0.58
Other   |            | 0.04342    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51962e+06 ave 1.51962e+06 max 1.51962e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519620
Ave neighs/atom = 379.905
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 = 313.073040008782, Press = -1.65657654589709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16448.114   -16448.114   -16606.515   -16606.515    306.43797    306.43797    44284.923    44284.923   -622.84679   -622.84679 
   22000   -16451.758   -16451.758   -16612.988   -16612.988    311.91104    311.91104    44311.262    44311.262    -2096.763    -2096.763 
Loop time of 50.9555 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.696 ns/day, 14.154 hours/ns, 19.625 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.518     | 50.518     | 50.518     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14585    | 0.14585    | 0.14585    |   0.0 |  0.29
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.2488     | 0.2488     | 0.2488     |   0.0 |  0.49
Other   |            | 0.04294    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51954e+06 ave 1.51954e+06 max 1.51954e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519542
Ave neighs/atom = 379.885
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 = 313.112226071864, Press = -1.89095521007215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16451.758   -16451.758   -16612.988   -16612.988    311.91104    311.91104    44311.262    44311.262    -2096.763    -2096.763 
   23000   -16447.007   -16447.007   -16607.123   -16607.123     309.7557     309.7557    44373.869    44373.869   -4265.2456   -4265.2456 
Loop time of 58.8723 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.468 ns/day, 16.353 hours/ns, 16.986 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.392     | 58.392     | 58.392     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09458    | 0.09458    | 0.09458    |   0.0 |  0.16
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.35562    | 0.35562    | 0.35562    |   0.0 |  0.60
Other   |            | 0.03021    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519122
Ave neighs/atom = 379.781
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 = 313.191836464993, Press = -0.705676978477807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16447.007   -16447.007   -16607.123   -16607.123     309.7557     309.7557    44373.869    44373.869   -4265.2456   -4265.2456 
   24000   -16453.319   -16453.319   -16612.497   -16612.497    307.93989    307.93989    44311.194    44311.194   -2077.7702   -2077.7702 
Loop time of 53.9241 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.602 ns/day, 14.979 hours/ns, 18.545 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.462     | 53.462     | 53.462     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16915    | 0.16915    | 0.16915    |   0.0 |  0.31
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.25014    | 0.25014    | 0.25014    |   0.0 |  0.46
Other   |            | 0.04293    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51852e+06 ave 1.51852e+06 max 1.51852e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518516
Ave neighs/atom = 379.629
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 = 313.243106632105, Press = 0.750599371422806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16453.319   -16453.319   -16612.497   -16612.497    307.93989    307.93989    44311.194    44311.194   -2077.7702   -2077.7702 
   25000   -16446.952   -16446.952   -16609.028   -16609.028    313.54659    313.54659      44297.9      44297.9   -1256.4893   -1256.4893 
Loop time of 49.6573 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.740 ns/day, 13.794 hours/ns, 20.138 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.215     | 49.215     | 49.215     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11808    | 0.11808    | 0.11808    |   0.0 |  0.24
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.28046    | 0.28046    | 0.28046    |   0.0 |  0.56
Other   |            | 0.0433     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51917e+06 ave 1.51917e+06 max 1.51917e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519170
Ave neighs/atom = 379.793
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 = 313.320985728848, Press = 1.39713826972801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16446.952   -16446.952   -16609.028   -16609.028    313.54659    313.54659      44297.9      44297.9   -1256.4893   -1256.4893 
   26000    -16449.43    -16449.43   -16610.889   -16610.889    312.35457    312.35457     44282.89     44282.89   -739.52454   -739.52454 
Loop time of 56.9305 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.518 ns/day, 15.814 hours/ns, 17.565 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.313     | 56.313     | 56.313     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14223    | 0.14223    | 0.14223    |   0.0 |  0.25
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.42647    | 0.42647    | 0.42647    |   0.0 |  0.75
Other   |            | 0.04845    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51971e+06 ave 1.51971e+06 max 1.51971e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519714
Ave neighs/atom = 379.928
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 = 313.322519033975, Press = 1.95282632673104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -16449.43    -16449.43   -16610.889   -16610.889    312.35457    312.35457     44282.89     44282.89   -739.52454   -739.52454 
   27000   -16450.417   -16450.417   -16609.887   -16609.887     308.5055     308.5055    44270.804    44270.804   -243.07791   -243.07791 
Loop time of 50.3604 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.716 ns/day, 13.989 hours/ns, 19.857 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.899     | 49.899     | 49.899     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13553    | 0.13553    | 0.13553    |   0.0 |  0.27
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.26875    | 0.26875    | 0.26875    |   0.0 |  0.53
Other   |            | 0.05692    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51953e+06 ave 1.51953e+06 max 1.51953e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519534
Ave neighs/atom = 379.884
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 = 313.338159648591, Press = 1.8350131993466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16450.417   -16450.417   -16609.887   -16609.887     308.5055     308.5055    44270.804    44270.804   -243.07791   -243.07791 
   28000   -16447.791   -16447.791   -16610.812   -16610.812    315.37559    315.37559    44256.679    44256.679    361.50531    361.50531 
Loop time of 52.5772 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.643 ns/day, 14.605 hours/ns, 19.020 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.092     | 52.092     | 52.092     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13463    | 0.13463    | 0.13463    |   0.0 |  0.26
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.3077     | 0.3077     | 0.3077     |   0.0 |  0.59
Other   |            | 0.04322    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519686
Ave neighs/atom = 379.921
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 = 313.341456269706, Press = 2.77363595038472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16447.791   -16447.791   -16610.812   -16610.812    315.37559    315.37559    44256.679    44256.679    361.50531    361.50531 
   29000   -16453.264   -16453.264   -16615.594   -16615.594    314.03872    314.03872    44212.559    44212.559    1822.5234    1822.5234 
Loop time of 49.8766 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.732 ns/day, 13.855 hours/ns, 20.049 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.446     | 49.446     | 49.446     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.108      | 0.108      | 0.108      |   0.0 |  0.22
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.28526    | 0.28526    | 0.28526    |   0.0 |  0.57
Other   |            | 0.03734    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519856
Ave neighs/atom = 379.964
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 = 313.260706681562, Press = 3.43011618253354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16453.264   -16453.264   -16615.594   -16615.594    314.03872    314.03872    44212.559    44212.559    1822.5234    1822.5234 
   30000   -16447.167   -16447.167   -16610.743   -16610.743     316.4502     316.4502    44225.496    44225.496    1641.4401    1641.4401 
Loop time of 51.0551 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.692 ns/day, 14.182 hours/ns, 19.587 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.611     | 50.611     | 50.611     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10746    | 0.10746    | 0.10746    |   0.0 |  0.21
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.29081    | 0.29081    | 0.29081    |   0.0 |  0.57
Other   |            | 0.04573    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52028e+06 ave 1.52028e+06 max 1.52028e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520276
Ave neighs/atom = 380.069
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 = 313.1971345424, Press = 1.58001108355667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16447.167   -16447.167   -16610.743   -16610.743     316.4502     316.4502    44225.496    44225.496    1641.4401    1641.4401 
   31000   -16450.159   -16450.159   -16612.148   -16612.148    313.37875    313.37875    44235.418    44235.418    1112.4839    1112.4839 
Loop time of 54.2387 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.593 ns/day, 15.066 hours/ns, 18.437 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.752     | 53.752     | 53.752     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12425    | 0.12425    | 0.12425    |   0.0 |  0.23
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.31931    | 0.31931    | 0.31931    |   0.0 |  0.59
Other   |            | 0.04318    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519930
Ave neighs/atom = 379.983
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 = 313.169215786353, Press = 0.471671045277204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16450.159   -16450.159   -16612.148   -16612.148    313.37875    313.37875    44235.418    44235.418    1112.4839    1112.4839 
   32000   -16451.272   -16451.272   -16612.937   -16612.937    312.75205    312.75205    44233.214    44233.214    1129.7507    1129.7507 
Loop time of 45.784 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.887 ns/day, 12.718 hours/ns, 21.842 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.376     | 45.376     | 45.376     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096405   | 0.096405   | 0.096405   |   0.0 |  0.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.28119    | 0.28119    | 0.28119    |   0.0 |  0.61
Other   |            | 0.03038    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52022e+06 ave 1.52022e+06 max 1.52022e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520224
Ave neighs/atom = 380.056
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
44263.1708525533

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0