# 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 3.639085099101067*${_u_distance}
variable latticeconst_converted equal 3.639085099101067*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63908509910107
Lattice spacing in x,y,z = 3.63909 3.63909 3.63909
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000505924 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48192.1869268995    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.1869268995/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.1869268995/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.1869268995/(1*1*${_u_distance})
variable      V0_metal equal 48192.1869268995/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48192.1869268995*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48192.1869268995 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.6
  ghost atom cutoff = 9.6
  binsize = 4.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12970.594   -12970.594   -13132.465   -13132.465       313.15       313.15    48192.187    48192.187    3587.6859    3587.6859 
    1000   -12796.256   -12796.256   -12961.901   -12961.901    320.45291    320.45291    48759.421    48759.421   -1596.0918   -1596.0918 
Loop time of 71.0979 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.749 hours/ns, 14.065 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.329     | 70.329     | 70.329     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13895    | 0.13895    | 0.13895    |   0.0 |  0.20
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.56587    | 0.56587    | 0.56587    |   0.0 |  0.80
Other   |            | 0.06398    |            |       |  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:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12796.256   -12796.256   -12961.901   -12961.901    320.45291    320.45291    48759.421    48759.421   -1596.0918   -1596.0918 
    2000   -12809.751   -12809.751   -12964.673   -12964.673    299.70729    299.70729    48600.064    48600.064    2456.0991    2456.0991 
Loop time of 76.7172 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.126 ns/day, 21.310 hours/ns, 13.035 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.947     | 75.947     | 75.947     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1291     | 0.1291     | 0.1291     |   0.0 |  0.17
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.59776    | 0.59776    | 0.59776    |   0.0 |  0.78
Other   |            | 0.04333    |            |       |  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:  1.27786e+06 ave 1.27786e+06 max 1.27786e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277860
Ave neighs/atom = 319.465
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12809.751   -12809.751   -12964.673   -12964.673    299.70729    299.70729    48600.064    48600.064    2456.0991    2456.0991 
    3000   -12802.417   -12802.417    -12964.28    -12964.28    313.13524    313.13524    48695.348    48695.348   -277.51763   -277.51763 
Loop time of 84.7323 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.537 hours/ns, 11.802 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.975     | 83.975     | 83.975     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18828    | 0.18828    | 0.18828    |   0.0 |  0.22
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.4654     | 0.4654     | 0.4654     |   0.0 |  0.55
Other   |            | 0.1034     |            |       |  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:  1.27855e+06 ave 1.27855e+06 max 1.27855e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278546
Ave neighs/atom = 319.637
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12802.417   -12802.417    -12964.28    -12964.28    313.13524    313.13524    48695.348    48695.348   -277.51763   -277.51763 
    4000   -12806.584   -12806.584   -12969.083   -12969.083    314.36516    314.36516    48721.384    48721.384   -1372.8366   -1372.8366 
Loop time of 84.1626 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.027 ns/day, 23.378 hours/ns, 11.882 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.328     | 83.328     | 83.328     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29012    | 0.29012    | 0.29012    |   0.0 |  0.34
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.41999    | 0.41999    | 0.41999    |   0.0 |  0.50
Other   |            | 0.124      |            |       |  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:  1.27816e+06 ave 1.27816e+06 max 1.27816e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278158
Ave neighs/atom = 319.539
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12806.584   -12806.584   -12969.083   -12969.083    314.36516    314.36516    48721.384    48721.384   -1372.8366   -1372.8366 
    5000   -12806.609   -12806.609    -12968.68    -12968.68    313.53581    313.53581    48661.331    48661.331    779.04532    779.04532 
Loop time of 83.2123 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.038 ns/day, 23.115 hours/ns, 12.017 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.463     | 82.463     | 82.463     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18962    | 0.18962    | 0.18962    |   0.0 |  0.23
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.48822    | 0.48822    | 0.48822    |   0.0 |  0.59
Other   |            | 0.07176    |            |       |  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:  1.2785e+06 ave 1.2785e+06 max 1.2785e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278498
Ave neighs/atom = 319.625
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 = 310.333611834878, Press = -266.369387453621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12806.609   -12806.609    -12968.68    -12968.68    313.53581    313.53581    48661.331    48661.331    779.04532    779.04532 
    6000   -12802.752   -12802.752   -12968.615   -12968.615    320.87303    320.87303    48739.791    48739.791   -1647.9807   -1647.9807 
Loop time of 79.0712 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.093 ns/day, 21.964 hours/ns, 12.647 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.617     | 78.617     | 78.617     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12907    | 0.12907    | 0.12907    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30123    | 0.30123    | 0.30123    |   0.0 |  0.38
Other   |            | 0.02341    |            |       |  0.03

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:  1.2783e+06 ave 1.2783e+06 max 1.2783e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278296
Ave neighs/atom = 319.574
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 = 312.595709893974, Press = -7.0257553510157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12802.752   -12802.752   -12968.615   -12968.615    320.87303    320.87303    48739.791    48739.791   -1647.9807   -1647.9807 
    7000    -12807.91    -12807.91   -12967.749   -12967.749    309.21936    309.21936    48619.923    48619.923    1641.7028    1641.7028 
Loop time of 79.1883 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.091 ns/day, 21.997 hours/ns, 12.628 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.412     | 78.412     | 78.412     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18948    | 0.18948    | 0.18948    |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.50284    | 0.50284    | 0.50284    |   0.0 |  0.63
Other   |            | 0.08353    |            |       |  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:  1.27792e+06 ave 1.27792e+06 max 1.27792e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277918
Ave neighs/atom = 319.479
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 = 313.035069538195, Press = -32.3880643057845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -12807.91    -12807.91   -12967.749   -12967.749    309.21936    309.21936    48619.923    48619.923    1641.7028    1641.7028 
    8000   -12803.908   -12803.908   -12966.528   -12966.528        314.6        314.6    48714.145    48714.145    -920.5783    -920.5783 
Loop time of 78.3075 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.103 ns/day, 21.752 hours/ns, 12.770 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.675     | 77.675     | 77.675     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17924    | 0.17924    | 0.17924    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32971    | 0.32971    | 0.32971    |   0.0 |  0.42
Other   |            | 0.1235     |            |       |  0.16

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:  1.27857e+06 ave 1.27857e+06 max 1.27857e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278572
Ave neighs/atom = 319.643
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 = 312.930611680594, Press = -0.594601770101452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12803.908   -12803.908   -12966.528   -12966.528        314.6        314.6    48714.145    48714.145    -920.5783    -920.5783 
    9000   -12806.791   -12806.791   -12970.464   -12970.464    316.63648    316.63648    48674.695    48674.695   -15.022873   -15.022873 
Loop time of 77.1072 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.121 ns/day, 21.419 hours/ns, 12.969 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.514     | 76.514     | 76.514     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17741    | 0.17741    | 0.17741    |   0.0 |  0.23
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.37207    | 0.37207    | 0.37207    |   0.0 |  0.48
Other   |            | 0.04363    |            |       |  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:  1.27825e+06 ave 1.27825e+06 max 1.27825e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278248
Ave neighs/atom = 319.562
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 = 312.79484378016, Press = -8.6664982127161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12806.791   -12806.791   -12970.464   -12970.464    316.63648    316.63648    48674.695    48674.695   -15.022873   -15.022873 
   10000   -12805.567   -12805.567   -12968.548   -12968.548    315.29757    315.29757    48668.706    48668.706    333.65841    333.65841 
Loop time of 79.6625 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.128 hours/ns, 12.553 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.986     | 78.986     | 78.986     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17036    | 0.17036    | 0.17036    |   0.0 |  0.21
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.38224    | 0.38224    | 0.38224    |   0.0 |  0.48
Other   |            | 0.1238     |            |       |  0.16

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:  1.27863e+06 ave 1.27863e+06 max 1.27863e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278628
Ave neighs/atom = 319.657
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 = 312.955715757975, Press = -1.97794241925168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12805.567   -12805.567   -12968.548   -12968.548    315.29757    315.29757    48668.706    48668.706    333.65841    333.65841 
   11000   -12808.429   -12808.429   -12966.863   -12966.863    306.50183    306.50183    48738.859    48738.859   -1760.1782   -1760.1782 
Loop time of 76.9511 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.123 ns/day, 21.375 hours/ns, 12.995 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.181     | 76.181     | 76.181     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14932    | 0.14932    | 0.14932    |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.51697    | 0.51697    | 0.51697    |   0.0 |  0.67
Other   |            | 0.1039     |            |       |  0.14

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:  1.27823e+06 ave 1.27823e+06 max 1.27823e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278226
Ave neighs/atom = 319.557
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 = 313.170703032779, Press = -17.2748516273777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12808.429   -12808.429   -12966.863   -12966.863    306.50183    306.50183    48738.859    48738.859   -1760.1782   -1760.1782 
   12000   -12799.793   -12799.793   -12964.753   -12964.753    319.12615    319.12615    48658.369    48658.369    836.99724    836.99724 
Loop time of 76.3956 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.221 hours/ns, 13.090 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.715     | 75.715     | 75.715     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18441    | 0.18441    | 0.18441    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43162    | 0.43162    | 0.43162    |   0.0 |  0.56
Other   |            | 0.0643     |            |       |  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:  1.27832e+06 ave 1.27832e+06 max 1.27832e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278324
Ave neighs/atom = 319.581
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 = 313.204416905898, Press = 1.16087729668325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12799.793   -12799.793   -12964.753   -12964.753    319.12615    319.12615    48658.369    48658.369    836.99724    836.99724 
   13000   -12806.669   -12806.669   -12971.168   -12971.168    318.23462    318.23462    48710.636    48710.636   -1074.3679   -1074.3679 
Loop time of 75.3348 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.147 ns/day, 20.926 hours/ns, 13.274 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    | 74.651     | 74.651     | 74.651     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18926    | 0.18926    | 0.18926    |   0.0 |  0.25
Output  | 8.297e-05  | 8.297e-05  | 8.297e-05  |   0.0 |  0.00
Modify  | 0.43129    | 0.43129    | 0.43129    |   0.0 |  0.57
Other   |            | 0.06343    |            |       |  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:  1.2784e+06 ave 1.2784e+06 max 1.2784e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278402
Ave neighs/atom = 319.601
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 = 313.324232798524, Press = -4.40548025760889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12806.669   -12806.669   -12971.168   -12971.168    318.23462    318.23462    48710.636    48710.636   -1074.3679   -1074.3679 
   14000   -12805.437   -12805.437   -12964.981   -12964.981    308.64719    308.64719    48718.457    48718.457    -806.1757    -806.1757 
Loop time of 73.4081 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.177 ns/day, 20.391 hours/ns, 13.622 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    | 72.714     | 72.714     | 72.714     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1288     | 0.1288     | 0.1288     |   0.0 |  0.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48118    | 0.48118    | 0.48118    |   0.0 |  0.66
Other   |            | 0.08377    |            |       |  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:  1.2785e+06 ave 1.2785e+06 max 1.2785e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278502
Ave neighs/atom = 319.625
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 = 313.42082940462, Press = -3.43093425615786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12805.437   -12805.437   -12964.981   -12964.981    308.64719    308.64719    48718.457    48718.457    -806.1757    -806.1757 
   15000   -12804.755   -12804.755   -12966.016   -12966.016    311.96932    311.96932    48671.324    48671.324    357.63838    357.63838 
Loop time of 68.1281 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.268 ns/day, 18.924 hours/ns, 14.678 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    | 67.539     | 67.539     | 67.539     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1252     | 0.1252     | 0.1252     |   0.0 |  0.18
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.38092    | 0.38092    | 0.38092    |   0.0 |  0.56
Other   |            | 0.08313    |            |       |  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:  1.27802e+06 ave 1.27802e+06 max 1.27802e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278022
Ave neighs/atom = 319.505
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 = 313.224945781451, Press = 3.2364614830531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12804.755   -12804.755   -12966.016   -12966.016    311.96932    311.96932    48671.324    48671.324    357.63838    357.63838 
   16000   -12806.674   -12806.674   -12969.307   -12969.307    314.62482    314.62482     48719.92     48719.92   -1214.7944   -1214.7944 
Loop time of 68.034 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.270 ns/day, 18.898 hours/ns, 14.699 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    | 67.428     | 67.428     | 67.428     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12978    | 0.12978    | 0.12978    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4008     | 0.4008     | 0.4008     |   0.0 |  0.59
Other   |            | 0.07582    |            |       |  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:  1.27825e+06 ave 1.27825e+06 max 1.27825e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278254
Ave neighs/atom = 319.563
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 = 313.325112447795, Press = -8.71840495895815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12806.674   -12806.674   -12969.307   -12969.307    314.62482    314.62482     48719.92     48719.92   -1214.7944   -1214.7944 
   17000   -12797.387   -12797.387   -12964.727   -12964.727    323.73116    323.73116    48646.607    48646.607    1304.1574    1304.1574 
Loop time of 67.508 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.752 hours/ns, 14.813 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    | 66.911     | 66.911     | 66.911     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16155    | 0.16155    | 0.16155    |   0.0 |  0.24
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.41141    | 0.41141    | 0.41141    |   0.0 |  0.61
Other   |            | 0.02401    |            |       |  0.04

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:  1.27834e+06 ave 1.27834e+06 max 1.27834e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278340
Ave neighs/atom = 319.585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.361916727393, Press = 1.11379244412553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12797.387   -12797.387   -12964.727   -12964.727    323.73116    323.73116    48646.607    48646.607    1304.1574    1304.1574 
   18000   -12806.752   -12806.752   -12971.172   -12971.172    318.08016    318.08016    48723.613    48723.613   -1448.7151   -1448.7151 
Loop time of 63.5773 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.660 hours/ns, 15.729 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.056     | 63.056     | 63.056     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1093     | 0.1093     | 0.1093     |   0.0 |  0.17
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.36851    | 0.36851    | 0.36851    |   0.0 |  0.58
Other   |            | 0.04326    |            |       |  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:  1.27834e+06 ave 1.27834e+06 max 1.27834e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278340
Ave neighs/atom = 319.585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.396956252354, Press = -4.44516979928695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12806.752   -12806.752   -12971.172   -12971.172    318.08016    318.08016    48723.613    48723.613   -1448.7151   -1448.7151 
   19000    -12801.08    -12801.08   -12966.453   -12966.453    319.92584    319.92584    48661.219    48661.219     571.3462     571.3462 
Loop time of 66.1916 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.305 ns/day, 18.387 hours/ns, 15.108 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    | 65.677     | 65.677     | 65.677     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10917    | 0.10917    | 0.10917    |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3516     | 0.3516     | 0.3516     |   0.0 |  0.53
Other   |            | 0.05336    |            |       |  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:  1.27833e+06 ave 1.27833e+06 max 1.27833e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278332
Ave neighs/atom = 319.583
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 = 313.48265675261, Press = -1.46199540119483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -12801.08    -12801.08   -12966.453   -12966.453    319.92584    319.92584    48661.219    48661.219     571.3462     571.3462 
   20000   -12808.233   -12808.233   -12971.193   -12971.193    315.25717    315.25717    48670.538    48670.538   -92.440004   -92.440004 
Loop time of 69.2506 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.248 ns/day, 19.236 hours/ns, 14.440 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.636     | 68.636     | 68.636     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16928    | 0.16928    | 0.16928    |   0.0 |  0.24
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.42202    | 0.42202    | 0.42202    |   0.0 |  0.61
Other   |            | 0.0235     |            |       |  0.03

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:  1.27839e+06 ave 1.27839e+06 max 1.27839e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278392
Ave neighs/atom = 319.598
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 = 313.451739502883, Press = -1.06811342293599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12808.233   -12808.233   -12971.193   -12971.193    315.25717    315.25717    48670.538    48670.538   -92.440004   -92.440004 
   21000   -12807.199   -12807.199   -12967.411   -12967.411    309.93959    309.93959    48663.068    48663.068     456.9996     456.9996 
Loop time of 65.8974 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.311 ns/day, 18.305 hours/ns, 15.175 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.304     | 65.304     | 65.304     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14932    | 0.14932    | 0.14932    |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4001     | 0.4001     | 0.4001     |   0.0 |  0.61
Other   |            | 0.04358    |            |       |  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:  1.27873e+06 ave 1.27873e+06 max 1.27873e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278726
Ave neighs/atom = 319.682
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 = 313.385677806664, Press = -2.89098009036521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12807.199   -12807.199   -12967.411   -12967.411    309.93959    309.93959    48663.068    48663.068     456.9996     456.9996 
   22000   -12803.512   -12803.512    -12965.14    -12965.14    312.67922    312.67922    48716.664    48716.664   -877.34892   -877.34892 
Loop time of 62.5322 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.382 ns/day, 17.370 hours/ns, 15.992 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.976     | 61.976     | 61.976     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16238    | 0.16238    | 0.16238    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35056    | 0.35056    | 0.35056    |   0.0 |  0.56
Other   |            | 0.04349    |            |       |  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:  1.27828e+06 ave 1.27828e+06 max 1.27828e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278284
Ave neighs/atom = 319.571
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 = 313.25651749453, Press = -0.589885952563379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12803.512   -12803.512    -12965.14    -12965.14    312.67922    312.67922    48716.664    48716.664   -877.34892   -877.34892 
   23000   -12805.567   -12805.567   -12967.418   -12967.418    313.11215    313.11215    48680.937    48680.937   -28.208565   -28.208565 
Loop time of 69.0892 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.251 ns/day, 19.191 hours/ns, 14.474 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.572     | 68.572     | 68.572     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10933    | 0.10933    | 0.10933    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36485    | 0.36485    | 0.36485    |   0.0 |  0.53
Other   |            | 0.0434     |            |       |  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:  1.27806e+06 ave 1.27806e+06 max 1.27806e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278064
Ave neighs/atom = 319.516
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 = 313.242655614622, Press = -2.68334312837489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12805.567   -12805.567   -12967.418   -12967.418    313.11215    313.11215    48680.937    48680.937   -28.208565   -28.208565 
   24000    -12806.91    -12806.91     -12967.9     -12967.9    311.44567    311.44567    48665.603    48665.603    369.15555    369.15555 
Loop time of 68.4771 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.262 ns/day, 19.021 hours/ns, 14.603 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    | 67.92      | 67.92      | 67.92      |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10975    | 0.10975    | 0.10975    |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38378    | 0.38378    | 0.38378    |   0.0 |  0.56
Other   |            | 0.06379    |            |       |  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:  1.27833e+06 ave 1.27833e+06 max 1.27833e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278328
Ave neighs/atom = 319.582
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 = 313.117918985307, Press = -1.55052624251319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -12806.91    -12806.91     -12967.9     -12967.9    311.44567    311.44567    48665.603    48665.603    369.15555    369.15555 
   25000   -12806.765   -12806.765   -12966.808   -12966.808    309.61407    309.61407    48690.631    48690.631   -250.00731   -250.00731 
Loop time of 63.9927 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.350 ns/day, 17.776 hours/ns, 15.627 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    | 63.506     | 63.506     | 63.506     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12714    | 0.12714    | 0.12714    |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32617    | 0.32617    | 0.32617    |   0.0 |  0.51
Other   |            | 0.03339    |            |       |  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:  1.27844e+06 ave 1.27844e+06 max 1.27844e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278440
Ave neighs/atom = 319.61
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 = 313.11106891919, Press = -1.84871144538576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12806.765   -12806.765   -12966.808   -12966.808    309.61407    309.61407    48690.631    48690.631   -250.00731   -250.00731 
   26000   -12799.114   -12799.114   -12964.111   -12964.111    319.19778    319.19778    48683.922    48683.922    215.56297    215.56297 
Loop time of 61.2249 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.411 ns/day, 17.007 hours/ns, 16.333 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.497     | 60.497     | 60.497     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23252    | 0.23252    | 0.23252    |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37192    | 0.37192    | 0.37192    |   0.0 |  0.61
Other   |            | 0.1237     |            |       |  0.20

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:  1.27822e+06 ave 1.27822e+06 max 1.27822e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278224
Ave neighs/atom = 319.556
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 = 313.151193696085, Press = -0.385200250068106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12799.114   -12799.114   -12964.111   -12964.111    319.19778    319.19778    48683.922    48683.922    215.56297    215.56297 
   27000   -12806.022   -12806.022   -12965.872   -12965.872    309.24039    309.24039    48657.974    48657.974    678.03899    678.03899 
Loop time of 62.1474 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.390 ns/day, 17.263 hours/ns, 16.091 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.551     | 61.551     | 61.551     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14991    | 0.14991    | 0.14991    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3732     | 0.3732     | 0.3732     |   0.0 |  0.60
Other   |            | 0.07352    |            |       |  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:  1.27806e+06 ave 1.27806e+06 max 1.27806e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278056
Ave neighs/atom = 319.514
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 = 313.219556924459, Press = -3.30870612902755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -12806.022   -12806.022   -12965.872   -12965.872    309.24039    309.24039    48657.974    48657.974    678.03899    678.03899 
   28000   -12807.774   -12807.774   -12969.732   -12969.732    313.31798    313.31798    48697.412    48697.412   -636.62767   -636.62767 
Loop time of 60.0006 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.440 ns/day, 16.667 hours/ns, 16.667 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    | 59.454     | 59.454     | 59.454     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16009    | 0.16009    | 0.16009    |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32305    | 0.32305    | 0.32305    |   0.0 |  0.54
Other   |            | 0.06364    |            |       |  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:  1.27855e+06 ave 1.27855e+06 max 1.27855e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278548
Ave neighs/atom = 319.637
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 = 313.126215309754, Press = 0.945068787485583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -12807.774   -12807.774   -12969.732   -12969.732    313.31798    313.31798    48697.412    48697.412   -636.62767   -636.62767 
   29000   -12804.728   -12804.728   -12965.924   -12965.924    311.84398    311.84398    48690.068    48690.068   -96.226916   -96.226916 
Loop time of 59.2864 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.457 ns/day, 16.468 hours/ns, 16.867 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.711     | 58.711     | 58.711     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16872    | 0.16872    | 0.16872    |   0.0 |  0.28
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.38259    | 0.38259    | 0.38259    |   0.0 |  0.65
Other   |            | 0.02357    |            |       |  0.04

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:  1.27829e+06 ave 1.27829e+06 max 1.27829e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278288
Ave neighs/atom = 319.572
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 = 313.10621747978, Press = -3.74878611060625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -12804.728   -12804.728   -12965.924   -12965.924    311.84398    311.84398    48690.068    48690.068   -96.226916   -96.226916 
   30000   -12801.133   -12801.133   -12963.528   -12963.528    314.16329    314.16329    48688.029    48688.029    256.31096    256.31096 
Loop time of 60.8599 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.906 hours/ns, 16.431 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.306     | 60.306     | 60.306     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16952    | 0.16952    | 0.16952    |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36109    | 0.36109    | 0.36109    |   0.0 |  0.59
Other   |            | 0.02327    |            |       |  0.04

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:  1.27813e+06 ave 1.27813e+06 max 1.27813e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278130
Ave neighs/atom = 319.533
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 = 313.06973425183, Press = 0.587618688016758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -12801.133   -12801.133   -12963.528   -12963.528    314.16329    314.16329    48688.029    48688.029    256.31096    256.31096 
   31000   -12801.064   -12801.064   -12968.014   -12968.014    322.97558    322.97558    48681.462    48681.462     4.534215     4.534215 
Loop time of 61.2629 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.410 ns/day, 17.017 hours/ns, 16.323 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.659     | 60.659     | 60.659     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14963    | 0.14963    | 0.14963    |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43113    | 0.43113    | 0.43113    |   0.0 |  0.70
Other   |            | 0.02356    |            |       |  0.04

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:  1.27811e+06 ave 1.27811e+06 max 1.27811e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278106
Ave neighs/atom = 319.526
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 = 313.106827243272, Press = -1.47273165804255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -12801.064   -12801.064   -12968.014   -12968.014    322.97558    322.97558    48681.462    48681.462     4.534215     4.534215 
   32000   -12803.428   -12803.428   -12966.022   -12966.022    314.54976    314.54976    48714.853    48714.853   -734.59626   -734.59626 
Loop time of 58.2834 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.482 ns/day, 16.190 hours/ns, 17.158 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.82      | 57.82      | 57.82      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088421   | 0.088421   | 0.088421   |   0.0 |  0.15
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33178    | 0.33178    | 0.33178    |   0.0 |  0.57
Other   |            | 0.04333    |            |       |  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:  1.27837e+06 ave 1.27837e+06 max 1.27837e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278372
Ave neighs/atom = 319.593
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 = 313.11197867318, Press = 0.326752681551303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -12803.428   -12803.428   -12966.022   -12966.022    314.54976    314.54976    48714.853    48714.853   -734.59626   -734.59626 
   33000   -12802.725   -12802.725   -12968.022   -12968.022    319.77852    319.77852    48704.679    48704.679   -579.14331   -579.14331 
Loop time of 64.9927 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.329 ns/day, 18.054 hours/ns, 15.386 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.418     | 64.418     | 64.418     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18811    | 0.18811    | 0.18811    |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34325    | 0.34325    | 0.34325    |   0.0 |  0.53
Other   |            | 0.04304    |            |       |  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:  1.27815e+06 ave 1.27815e+06 max 1.27815e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278150
Ave neighs/atom = 319.538
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 = 313.134502896164, Press = -2.43310326729523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -12802.725   -12802.725   -12968.022   -12968.022    319.77852    319.77852    48704.679    48704.679   -579.14331   -579.14331 
   34000   -12804.868   -12804.868   -12966.327   -12966.327    312.35383    312.35383    48672.055    48672.055    496.35796    496.35796 
Loop time of 63.2788 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.365 ns/day, 17.577 hours/ns, 15.803 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.756     | 62.756     | 62.756     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.189      | 0.189      | 0.189      |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27982    | 0.27982    | 0.27982    |   0.0 |  0.44
Other   |            | 0.05356    |            |       |  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:  1.27824e+06 ave 1.27824e+06 max 1.27824e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278242
Ave neighs/atom = 319.56
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
48681.9092753141

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0