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

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

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.049696564674378*${_u_distance}
variable latticeconst_converted equal 4.049696564674378*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04969656467438
Lattice spacing in x,y,z = 4.0497 4.0497 4.0497
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.497 40.497 40.497)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000457048 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66415.1948248735    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66415.1948248735/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66415.1948248735/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66415.1948248735/(1*1*${_u_distance})
variable      V0_metal equal 66415.1948248735/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66415.1948248735*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66415.1948248735 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.60004
  ghost atom cutoff = 7.60004
  binsize = 3.80002, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.60004
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13342.976   -13342.976   -13473.832   -13473.832       253.15       253.15    66415.195    66415.195    2104.4514    2104.4514 
    1000   -13192.302   -13192.302   -13328.944   -13328.944    264.34357    264.34357    68292.348    68292.348   -570.43547   -570.43547 
Loop time of 18.4208 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.690 ns/day, 5.117 hours/ns, 54.286 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.081     | 18.081     | 18.081     |   0.0 | 98.15
Neigh   | 0.015061   | 0.015061   | 0.015061   |   0.0 |  0.08
Comm    | 0.079765   | 0.079765   | 0.079765   |   0.0 |  0.43
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.22534    | 0.22534    | 0.22534    |   0.0 |  1.22
Other   |            | 0.02006    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  415288 ave 415288 max 415288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415288
Ave neighs/atom = 103.822
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13192.302   -13192.302   -13328.944   -13328.944    264.34357    264.34357    68292.348    68292.348   -570.43547   -570.43547 
    2000   -13209.656   -13209.656   -13339.335   -13339.335    250.87133    250.87133    68109.224    68109.224   -61.404153   -61.404153 
Loop time of 19.194 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.501 ns/day, 5.332 hours/ns, 52.100 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    | 18.68      | 18.68      | 18.68      |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059537   | 0.059537   | 0.059537   |   0.0 |  0.31
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.41341    | 0.41341    | 0.41341    |   0.0 |  2.15
Other   |            | 0.04074    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  415760 ave 415760 max 415760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415760
Ave neighs/atom = 103.94
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13209.656   -13209.656   -13339.335   -13339.335    250.87133    250.87133    68109.224    68109.224   -61.404153   -61.404153 
    3000    -13197.89    -13197.89   -13329.281   -13329.281    254.18446    254.18446    68267.224    68267.224   -432.68208   -432.68208 
Loop time of 18.0684 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.782 ns/day, 5.019 hours/ns, 55.345 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.763     | 17.763     | 17.763     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080101   | 0.080101   | 0.080101   |   0.0 |  0.44
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.16503    | 0.16503    | 0.16503    |   0.0 |  0.91
Other   |            | 0.06038    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417816 ave 417816 max 417816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417816
Ave neighs/atom = 104.454
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13197.89    -13197.89   -13329.281   -13329.281    254.18446    254.18446    68267.224    68267.224   -432.68208   -432.68208 
    4000   -13207.152   -13207.152   -13336.664   -13336.664     250.5501     250.5501    68170.469    68170.469   -386.19866   -386.19866 
Loop time of 19.8041 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.363 ns/day, 5.501 hours/ns, 50.495 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.277     | 19.277     | 19.277     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16037    | 0.16037    | 0.16037    |   0.0 |  0.81
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30632    | 0.30632    | 0.30632    |   0.0 |  1.55
Other   |            | 0.06048    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  415804 ave 415804 max 415804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415804
Ave neighs/atom = 103.951
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13207.152   -13207.152   -13336.664   -13336.664     250.5501     250.5501    68170.469    68170.469   -386.19866   -386.19866 
    5000    -13201.63    -13201.63   -13333.589   -13333.589    255.28432    255.28432    68225.648    68225.648     -657.791     -657.791 
Loop time of 18.3951 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.697 ns/day, 5.110 hours/ns, 54.362 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18         | 18         | 18         |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099401   | 0.099401   | 0.099401   |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24537    | 0.24537    | 0.24537    |   0.0 |  1.33
Other   |            | 0.05013    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416848 ave 416848 max 416848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416848
Ave neighs/atom = 104.212
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.237786903684, Press = -389.973044892714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13201.63    -13201.63   -13333.589   -13333.589    255.28432    255.28432    68225.648    68225.648     -657.791     -657.791 
    6000   -13202.785   -13202.785   -13335.199   -13335.199    256.16542    256.16542    68151.293    68151.293    37.320288    37.320288 
Loop time of 20.3604 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.244 ns/day, 5.656 hours/ns, 49.115 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.83      | 19.83      | 19.83      |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13005    | 0.13005    | 0.13005    |   0.0 |  0.64
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32987    | 0.32987    | 0.32987    |   0.0 |  1.62
Other   |            | 0.07044    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416036 ave 416036 max 416036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416036
Ave neighs/atom = 104.009
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.734324510324, Press = -29.2456132254251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13202.785   -13202.785   -13335.199   -13335.199    256.16542    256.16542    68151.293    68151.293    37.320288    37.320288 
    7000   -13204.107   -13204.107   -13334.624   -13334.624    252.49342    252.49342    68100.088    68100.088    713.40024    713.40024 
Loop time of 18.9943 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.549 ns/day, 5.276 hours/ns, 52.647 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    | 18.443     | 18.443     | 18.443     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060032   | 0.060032   | 0.060032   |   0.0 |  0.32
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.45046    | 0.45046    | 0.45046    |   0.0 |  2.37
Other   |            | 0.04028    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417752 ave 417752 max 417752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417752
Ave neighs/atom = 104.438
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.189787965059, Press = -11.4459988387362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13204.107   -13204.107   -13334.624   -13334.624    252.49342    252.49342    68100.088    68100.088    713.40024    713.40024 
    8000   -13202.889   -13202.889   -13333.159   -13333.159    252.01534    252.01534    68151.287    68151.287    234.82056    234.82056 
Loop time of 20.0282 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.314 ns/day, 5.563 hours/ns, 49.930 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.587     | 19.587     | 19.587     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040143   | 0.040143   | 0.040143   |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38044    | 0.38044    | 0.38044    |   0.0 |  1.90
Other   |            | 0.02026    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418284 ave 418284 max 418284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418284
Ave neighs/atom = 104.571
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 = 253.354506381451, Press = -0.646883178868448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13202.889   -13202.889   -13333.159   -13333.159    252.01534    252.01534    68151.287    68151.287    234.82056    234.82056 
    9000   -13202.495   -13202.495   -13331.325   -13331.325    249.23071    249.23071    68210.362    68210.362   -122.01626   -122.01626 
Loop time of 17.9824 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.805 ns/day, 4.995 hours/ns, 55.610 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.538     | 17.538     | 17.538     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060419   | 0.060419   | 0.060419   |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34396    | 0.34396    | 0.34396    |   0.0 |  1.91
Other   |            | 0.04033    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417378 ave 417378 max 417378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417378
Ave neighs/atom = 104.344
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.105171263108, Press = 5.93756269436936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13202.495   -13202.495   -13331.325   -13331.325    249.23071    249.23071    68210.362    68210.362   -122.01626   -122.01626 
   10000    -13206.62    -13206.62   -13336.215   -13336.215    250.71073    250.71073    68270.113    68270.113   -1447.2843   -1447.2843 
Loop time of 17.9525 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.813 ns/day, 4.987 hours/ns, 55.703 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.512     | 17.512     | 17.512     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059726   | 0.059726   | 0.059726   |   0.0 |  0.33
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.33017    | 0.33017    | 0.33017    |   0.0 |  1.84
Other   |            | 0.05022    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416348 ave 416348 max 416348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416348
Ave neighs/atom = 104.087
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 = 252.94796729864, Press = -4.56084214798363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13206.62    -13206.62   -13336.215   -13336.215    250.71073    250.71073    68270.113    68270.113   -1447.2843   -1447.2843 
   11000   -13200.002   -13200.002   -13332.641   -13332.641    256.60005    256.60005    68147.291    68147.291    432.46005    432.46005 
Loop time of 16.9158 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.108 ns/day, 4.699 hours/ns, 59.116 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.564     | 16.564     | 16.564     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03982    | 0.03982    | 0.03982    |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2716     | 0.2716     | 0.2716     |   0.0 |  1.61
Other   |            | 0.04023    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  414968 ave 414968 max 414968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414968
Ave neighs/atom = 103.742
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.841945092619, Press = -3.73354404523663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13200.002   -13200.002   -13332.641   -13332.641    256.60005    256.60005    68147.291    68147.291    432.46005    432.46005 
   12000   -13203.225   -13203.225   -13332.623   -13332.623     250.3298     250.3298    68186.019    68186.019   -55.477043   -55.477043 
Loop time of 17.3284 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.986 ns/day, 4.813 hours/ns, 57.709 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.998     | 16.998     | 16.998     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059705   | 0.059705   | 0.059705   |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23033    | 0.23033    | 0.23033    |   0.0 |  1.33
Other   |            | 0.04022    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417816 ave 417816 max 417816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417816
Ave neighs/atom = 104.454
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.839653307859, Press = -2.98482115624566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13203.225   -13203.225   -13332.623   -13332.623     250.3298     250.3298    68186.019    68186.019   -55.477043   -55.477043 
   13000   -13193.697   -13193.697   -13328.357   -13328.357    260.50792    260.50792    68264.806    68264.806   -259.21026   -259.21026 
Loop time of 17.5425 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.925 ns/day, 4.873 hours/ns, 57.004 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.17      | 17.17      | 17.17      |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060101   | 0.060101   | 0.060101   |   0.0 |  0.34
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25191    | 0.25191    | 0.25191    |   0.0 |  1.44
Other   |            | 0.06037    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416798 ave 416798 max 416798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416798
Ave neighs/atom = 104.2
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.115612687918, Press = -3.17868956783053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13193.697   -13193.697   -13328.357   -13328.357    260.50792    260.50792    68264.806    68264.806   -259.21026   -259.21026 
   14000   -13205.121   -13205.121   -13335.081   -13335.081    251.41597    251.41597    68119.842    68119.842    393.36772    393.36772 
Loop time of 14.5098 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.955 ns/day, 4.031 hours/ns, 68.919 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.179     | 14.179     | 14.179     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059199   | 0.059199   | 0.059199   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25123    | 0.25123    | 0.25123    |   0.0 |  1.73
Other   |            | 0.02026    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416014 ave 416014 max 416014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416014
Ave neighs/atom = 104.004
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.19732957867, Press = -2.46803364182102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13205.121   -13205.121   -13335.081   -13335.081    251.41597    251.41597    68119.842    68119.842    393.36772    393.36772 
   15000   -13204.231   -13204.231   -13333.244   -13333.244    249.58334    249.58334    68056.866    68056.866     1331.514     1331.514 
Loop time of 16.8177 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.137 ns/day, 4.672 hours/ns, 59.461 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.389     | 16.389     | 16.389     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039024   | 0.039024   | 0.039024   |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34935    | 0.34935    | 0.34935    |   0.0 |  2.08
Other   |            | 0.04006    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418418 ave 418418 max 418418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418418
Ave neighs/atom = 104.605
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.035903468658, Press = -1.69942944063826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13204.231   -13204.231   -13333.244   -13333.244    249.58334    249.58334    68056.866    68056.866     1331.514     1331.514 
   16000   -13205.887   -13205.887   -13337.089   -13337.089    253.81854    253.81854     68045.49     68045.49    943.41085    943.41085 
Loop time of 16.3103 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.297 ns/day, 4.531 hours/ns, 61.311 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.863     | 15.863     | 15.863     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099054   | 0.099054   | 0.099054   |   0.0 |  0.61
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30863    | 0.30863    | 0.30863    |   0.0 |  1.89
Other   |            | 0.03997    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  419276 ave 419276 max 419276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419276
Ave neighs/atom = 104.819
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.063319551118, Press = -0.749812603464568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13205.887   -13205.887   -13337.089   -13337.089    253.81854    253.81854     68045.49     68045.49    943.41085    943.41085 
   17000   -13202.613   -13202.613   -13335.054   -13335.054    256.21619    256.21619    68166.255    68166.255   -115.73771   -115.73771 
Loop time of 15.9469 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.418 ns/day, 4.430 hours/ns, 62.708 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.458     | 15.458     | 15.458     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059612   | 0.059612   | 0.059612   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34884    | 0.34884    | 0.34884    |   0.0 |  2.19
Other   |            | 0.0801     |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  419218 ave 419218 max 419218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419218
Ave neighs/atom = 104.805
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.985732355982, Press = 2.82519981232784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13202.613   -13202.613   -13335.054   -13335.054    256.21619    256.21619    68166.255    68166.255   -115.73771   -115.73771 
   18000   -13200.602   -13200.602   -13331.435   -13331.435    253.10473    253.10473    68220.982    68220.982   -231.85836   -231.85836 
Loop time of 16.0073 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.398 ns/day, 4.446 hours/ns, 62.472 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.488     | 15.488     | 15.488     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1        | 0.1        | 0.1        |   0.0 |  0.62
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33855    | 0.33855    | 0.33855    |   0.0 |  2.11
Other   |            | 0.08052    |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416872 ave 416872 max 416872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416872
Ave neighs/atom = 104.218
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.919231888261, Press = -1.55671061586513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13200.602   -13200.602   -13331.435   -13331.435    253.10473    253.10473    68220.982    68220.982   -231.85836   -231.85836 
   19000   -13208.059   -13208.059   -13338.059   -13338.059    251.49322    251.49322    68154.566    68154.566   -375.49491   -375.49491 
Loop time of 15.339 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.633 ns/day, 4.261 hours/ns, 65.193 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.008     | 15.008     | 15.008     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059677   | 0.059677   | 0.059677   |   0.0 |  0.39
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.25136    | 0.25136    | 0.25136    |   0.0 |  1.64
Other   |            | 0.02023    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416742 ave 416742 max 416742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416742
Ave neighs/atom = 104.186
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.849765926461, Press = 0.117424754722539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13208.059   -13208.059   -13338.059   -13338.059    251.49322    251.49322    68154.566    68154.566   -375.49491   -375.49491 
   20000   -13202.683   -13202.683   -13332.607   -13332.607    251.34696    251.34696    68238.648    68238.648   -614.94282   -614.94282 
Loop time of 15.4473 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.593 ns/day, 4.291 hours/ns, 64.736 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.115     | 15.115     | 15.115     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039732   | 0.039732   | 0.039732   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27194    | 0.27194    | 0.27194    |   0.0 |  1.76
Other   |            | 0.02021    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417030 ave 417030 max 417030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417030
Ave neighs/atom = 104.257
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.782168697522, Press = 1.31089226570963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13202.683   -13202.683   -13332.607   -13332.607    251.34696    251.34696    68238.648    68238.648   -614.94282   -614.94282 
   21000    -13204.41    -13204.41   -13333.358   -13333.358    249.45744    249.45744     68216.65     68216.65   -423.69444   -423.69444 
Loop time of 15.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.689 ns/day, 4.218 hours/ns, 65.850 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.846     | 14.846     | 14.846     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040766   | 0.040766   | 0.040766   |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27903    | 0.27903    | 0.27903    |   0.0 |  1.84
Other   |            | 0.02041    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416130 ave 416130 max 416130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416130
Ave neighs/atom = 104.032
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.73400196236, Press = -1.12553219230105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -13204.41    -13204.41   -13333.358   -13333.358    249.45744    249.45744     68216.65     68216.65   -423.69444   -423.69444 
   22000   -13200.839   -13200.839   -13332.593   -13332.593    254.88777    254.88777    68193.881    68193.881   -100.69606   -100.69606 
Loop time of 13.9952 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.174 ns/day, 3.888 hours/ns, 71.453 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.584     | 13.584     | 13.584     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079615   | 0.079615   | 0.079615   |   0.0 |  0.57
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.27114    | 0.27114    | 0.27114    |   0.0 |  1.94
Other   |            | 0.06041    |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416654 ave 416654 max 416654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416654
Ave neighs/atom = 104.163
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.757165510959, Press = -0.176888986372928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13200.839   -13200.839   -13332.593   -13332.593    254.88777    254.88777    68193.881    68193.881   -100.69606   -100.69606 
   23000   -13202.641   -13202.641   -13334.165   -13334.165    254.44041    254.44041    68234.088    68234.088   -746.61901   -746.61901 
Loop time of 12.1467 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.113 ns/day, 3.374 hours/ns, 82.327 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.896     | 11.896     | 11.896     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039871   | 0.039871   | 0.039871   |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.19062    | 0.19062    | 0.19062    |   0.0 |  1.57
Other   |            | 0.0202     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416772 ave 416772 max 416772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416772
Ave neighs/atom = 104.193
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.729545516843, Press = 0.714885457987888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13202.641   -13202.641   -13334.165   -13334.165    254.44041    254.44041    68234.088    68234.088   -746.61901   -746.61901 
   24000   -13203.991   -13203.991   -13334.085   -13334.085    251.67457    251.67457    68176.005    68176.005   -83.577326   -83.577326 
Loop time of 11.4423 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.551 ns/day, 3.178 hours/ns, 87.395 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.155     | 11.155     | 11.155     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058116   | 0.058116   | 0.058116   |   0.0 |  0.51
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.18906    | 0.18906    | 0.18906    |   0.0 |  1.65
Other   |            | 0.03985    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416016 ave 416016 max 416016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416016
Ave neighs/atom = 104.004
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.790368634194, Press = -0.867681046277674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13203.991   -13203.991   -13334.085   -13334.085    251.67457    251.67457    68176.005    68176.005   -83.577326   -83.577326 
   25000   -13202.483   -13202.483   -13332.735   -13332.735    251.98163    251.98163    68156.135    68156.135    316.83754    316.83754 
Loop time of 9.90852 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.720 ns/day, 2.752 hours/ns, 100.923 timesteps/s
88.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6602     | 9.6602     | 9.6602     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03912    | 0.03912    | 0.03912    |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.18896    | 0.18896    | 0.18896    |   0.0 |  1.91
Other   |            | 0.02022    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417420 ave 417420 max 417420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417420
Ave neighs/atom = 104.355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.832903975275, Press = -1.15479253307111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13202.483   -13202.483   -13332.735   -13332.735    251.98163    251.98163    68156.135    68156.135    316.83754    316.83754 
   26000   -13206.104   -13206.104   -13334.347   -13334.347    248.09592    248.09592    68174.354    68174.354   -177.69445   -177.69445 
Loop time of 10.1322 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.527 ns/day, 2.814 hours/ns, 98.696 timesteps/s
87.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8823     | 9.8823     | 9.8823     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039361   | 0.039361   | 0.039361   |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.19037    | 0.19037    | 0.19037    |   0.0 |  1.88
Other   |            | 0.02013    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417306 ave 417306 max 417306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417306
Ave neighs/atom = 104.326
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.786498388817, Press = -1.18305850016714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13206.104   -13206.104   -13334.347   -13334.347    248.09592    248.09592    68174.354    68174.354   -177.69445   -177.69445 
   27000    -13202.58    -13202.58   -13332.981   -13332.981    252.26853    252.26853    68211.704    68211.704   -397.87497   -397.87497 
Loop time of 10.4419 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.274 ns/day, 2.901 hours/ns, 95.768 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.191     | 10.191     | 10.191     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039263   | 0.039263   | 0.039263   |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.19171    | 0.19171    | 0.19171    |   0.0 |  1.84
Other   |            | 0.02016    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417334 ave 417334 max 417334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417334
Ave neighs/atom = 104.334
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.794621474389, Press = -1.10608116979841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -13202.58    -13202.58   -13332.981   -13332.981    252.26853    252.26853    68211.704    68211.704   -397.87497   -397.87497 
   28000    -13200.49    -13200.49   -13331.849   -13331.849    254.12141    254.12141    68219.844    68219.844   -310.98026   -310.98026 
Loop time of 9.92481 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.705 ns/day, 2.757 hours/ns, 100.758 timesteps/s
89.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6751     | 9.6751     | 9.6751     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0396     | 0.0396     | 0.0396     |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.19009    | 0.19009    | 0.19009    |   0.0 |  1.92
Other   |            | 0.01995    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416614 ave 416614 max 416614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416614
Ave neighs/atom = 104.153
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.847913235196, Press = -0.979416826748384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -13200.49    -13200.49   -13331.849   -13331.849    254.12141    254.12141    68219.844    68219.844   -310.98026   -310.98026 
   29000   -13203.602   -13203.602   -13333.639   -13333.639    251.56512    251.56512    68178.714    68178.714    -95.07442    -95.07442 
Loop time of 9.47945 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.114 ns/day, 2.633 hours/ns, 105.491 timesteps/s
95.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2466     | 9.2466     | 9.2466     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039719   | 0.039719   | 0.039719   |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.17273    | 0.17273    | 0.17273    |   0.0 |  1.82
Other   |            | 0.0204     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416302 ave 416302 max 416302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416302
Ave neighs/atom = 104.076
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.907853514811, Press = -2.38695602001868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13203.602   -13203.602   -13333.639   -13333.639    251.56512    251.56512    68178.714    68178.714    -95.07442    -95.07442 
   30000   -13200.087   -13200.087   -13332.267   -13332.267    255.71112    255.71112    68085.391    68085.391    1208.5815    1208.5815 
Loop time of 8.84842 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.764 ns/day, 2.458 hours/ns, 113.014 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6186     | 8.6186     | 8.6186     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039768   | 0.039768   | 0.039768   |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16984    | 0.16984    | 0.16984    |   0.0 |  1.92
Other   |            | 0.02017    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416994 ave 416994 max 416994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416994
Ave neighs/atom = 104.249
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.927233410467, Press = -1.58885695267544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13200.087   -13200.087   -13332.267   -13332.267    255.71112    255.71112    68085.391    68085.391    1208.5815    1208.5815 
   31000   -13203.221   -13203.221   -13333.772   -13333.772    252.55938    252.55938    68131.225    68131.225    414.74279    414.74279 
Loop time of 9.01068 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.589 ns/day, 2.503 hours/ns, 110.979 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7787     | 8.7787     | 8.7787     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039644   | 0.039644   | 0.039644   |   0.0 |  0.44
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.17181    | 0.17181    | 0.17181    |   0.0 |  1.91
Other   |            | 0.02045    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418884 ave 418884 max 418884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418884
Ave neighs/atom = 104.721
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.957599927887, Press = -1.89159098491992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13203.221   -13203.221   -13333.772   -13333.772    252.55938    252.55938    68131.225    68131.225    414.74279    414.74279 
   32000   -13204.875   -13204.875   -13333.635   -13333.635    249.09473    249.09473     68140.02     68140.02    380.71238    380.71238 
Loop time of 9.11716 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.477 ns/day, 2.533 hours/ns, 109.683 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8831     | 8.8831     | 8.8831     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039816   | 0.039816   | 0.039816   |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17375    | 0.17375    | 0.17375    |   0.0 |  1.91
Other   |            | 0.02043    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418022 ave 418022 max 418022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418022
Ave neighs/atom = 104.505
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 = 252.904551709506, Press = -0.7598853562278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13204.875   -13204.875   -13333.635   -13333.635    249.09473    249.09473     68140.02     68140.02    380.71238    380.71238 
   33000   -13201.884   -13201.884   -13333.613   -13333.613    254.83836    254.83836    68207.356    68207.356    -226.8146    -226.8146 
Loop time of 8.75137 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.873 ns/day, 2.431 hours/ns, 114.268 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5242     | 8.5242     | 8.5242     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038799   | 0.038799   | 0.038799   |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.16854    | 0.16854    | 0.16854    |   0.0 |  1.93
Other   |            | 0.01975    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418204 ave 418204 max 418204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418204
Ave neighs/atom = 104.551
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.90164404448, Press = -0.469370755414566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13201.884   -13201.884   -13333.613   -13333.613    254.83836    254.83836    68207.356    68207.356    -226.8146    -226.8146 
   34000   -13203.615   -13203.615    -13334.17    -13334.17    252.56628    252.56628    68245.775    68245.775   -831.56431   -831.56431 
Loop time of 11.6169 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.437 ns/day, 3.227 hours/ns, 86.081 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.331     | 11.331     | 11.331     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059051   | 0.059051   | 0.059051   |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.207      | 0.207      | 0.207      |   0.0 |  1.78
Other   |            | 0.01982    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416882 ave 416882 max 416882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416882
Ave neighs/atom = 104.221
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.944803850046, Press = -1.64566925117306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13203.615   -13203.615    -13334.17    -13334.17    252.56628    252.56628    68245.775    68245.775   -831.56431   -831.56431 
   35000   -13203.248   -13203.248   -13332.577   -13332.577    250.19541    250.19541    68171.965    68171.965    180.80206    180.80206 
Loop time of 11.5936 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.452 ns/day, 3.220 hours/ns, 86.254 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.322     | 11.322     | 11.322     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039578   | 0.039578   | 0.039578   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21087    | 0.21087    | 0.21087    |   0.0 |  1.82
Other   |            | 0.02068    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  415848 ave 415848 max 415848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415848
Ave neighs/atom = 103.962
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.944101058536, Press = -1.41188080211634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13203.248   -13203.248   -13332.577   -13332.577    250.19541    250.19541    68171.965    68171.965    180.80206    180.80206 
   36000   -13203.211   -13203.211   -13334.446   -13334.446    253.88321    253.88321    68198.173    68198.173   -395.26275   -395.26275 
Loop time of 11.7478 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.355 ns/day, 3.263 hours/ns, 85.122 timesteps/s
75.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.498     | 11.498     | 11.498     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039651   | 0.039651   | 0.039651   |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19042    | 0.19042    | 0.19042    |   0.0 |  1.62
Other   |            | 0.02009    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416970 ave 416970 max 416970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416970
Ave neighs/atom = 104.243
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.920479281869, Press = -0.431344527135588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13203.211   -13203.211   -13334.446   -13334.446    253.88321    253.88321    68198.173    68198.173   -395.26275   -395.26275 
   37000   -13203.437   -13203.437   -13335.088   -13335.088    254.68811    254.68811    68162.601    68162.601   -84.348628   -84.348628 
Loop time of 12.0062 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.196 ns/day, 3.335 hours/ns, 83.290 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.674     | 11.674     | 11.674     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059533   | 0.059533   | 0.059533   |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25199    | 0.25199    | 0.25199    |   0.0 |  2.10
Other   |            | 0.02024    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416474 ave 416474 max 416474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416474
Ave neighs/atom = 104.118
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.942110781904, Press = -1.03987340187986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13203.437   -13203.437   -13335.088   -13335.088    254.68811    254.68811    68162.601    68162.601   -84.348628   -84.348628 
   38000   -13200.191   -13200.191   -13333.716   -13333.716    258.31354    258.31354    68125.335    68125.335    590.74663    590.74663 
Loop time of 11.5238 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.498 ns/day, 3.201 hours/ns, 86.777 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.174     | 11.174     | 11.174     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059353   | 0.059353   | 0.059353   |   0.0 |  0.52
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27013    | 0.27013    | 0.27013    |   0.0 |  2.34
Other   |            | 0.02031    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417236 ave 417236 max 417236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417236
Ave neighs/atom = 104.309
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.000236012786, Press = -0.982694518328825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13200.191   -13200.191   -13333.716   -13333.716    258.31354    258.31354    68125.335    68125.335    590.74663    590.74663 
   39000   -13204.226   -13204.226    -13334.27    -13334.27    251.57887    251.57887    68110.304    68110.304    605.35834    605.35834 
Loop time of 11.8385 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.298 ns/day, 3.288 hours/ns, 84.470 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.569     | 11.569     | 11.569     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059243   | 0.059243   | 0.059243   |   0.0 |  0.50
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.19039    | 0.19039    | 0.19039    |   0.0 |  1.61
Other   |            | 0.02008    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417820 ave 417820 max 417820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417820
Ave neighs/atom = 104.455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
68169.2382731812

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0