# 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 2.405484482645988*${_u_distance}
variable latticeconst_converted equal 2.405484482645988*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.40548448264599
Lattice spacing in x,y,z = 2.40548 2.40548 2.40548
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (24.0548 24.0548 24.0548)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000241995 secs

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Mendelev_2015_Na__MO_094065024556_000
pair_coeff    * * Na
mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 13918.9885978527    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 13918.9885978527/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 13918.9885978527/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 13918.9885978527/(1*1*${_u_distance})
variable      V0_metal equal 13918.9885978527/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 13918.9885978527*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 13918.9885978527 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 = 11.2
  ghost atom cutoff = 11.2
  binsize = 5.6, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16578.661   -16578.661   -16644.072   -16644.072       253.15       253.15    13918.989    13918.989     5019.824     5019.824 
    1000   -16514.136   -16514.136   -16577.112   -16577.112    243.72402    243.72402    13927.889    13927.889   -8221.2796   -8221.2796 
Loop time of 93.5462 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.924 ns/day, 25.985 hours/ns, 10.690 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    | 93.16      | 93.16      | 93.16      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14032    | 0.14032    | 0.14032    |   0.0 |  0.15
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.18921    | 0.18921    | 0.18921    |   0.0 |  0.20
Other   |            | 0.05619    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.736e+06 ave 1.736e+06 max 1.736e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1736000
Ave neighs/atom = 868
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16514.136   -16514.136   -16577.112   -16577.112    243.72402    243.72402    13927.889    13927.889   -8221.2796   -8221.2796 
    2000   -16510.494   -16510.494   -16575.507   -16575.507    251.60651    251.60651    13918.036    13918.036    20226.891    20226.891 
Loop time of 94.469 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.915 ns/day, 26.241 hours/ns, 10.585 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    | 94.062     | 94.062     | 94.062     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25095    | 0.25095    | 0.25095    |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.11941    | 0.11941    | 0.11941    |   0.0 |  0.13
Other   |            | 0.03644    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73974e+06 ave 1.73974e+06 max 1.73974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739740
Ave neighs/atom = 869.87
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16510.494   -16510.494   -16575.507   -16575.507    251.60651    251.60651    13918.036    13918.036    20226.891    20226.891 
    3000   -16515.293   -16515.293   -16579.031   -16579.031    246.67458    246.67458    13932.914    13932.914   -22733.346   -22733.346 
Loop time of 95.6558 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.571 hours/ns, 10.454 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    | 95.319     | 95.319     | 95.319     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11043    | 0.11043    | 0.11043    |   0.0 |  0.12
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.2097     | 0.2097     | 0.2097     |   0.0 |  0.22
Other   |            | 0.01627    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.74034e+06 ave 1.74034e+06 max 1.74034e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740340
Ave neighs/atom = 870.17
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16515.293   -16515.293   -16579.031   -16579.031    246.67458    246.67458    13932.914    13932.914   -22733.346   -22733.346 
    4000   -16510.599   -16510.599   -16578.199   -16578.199    261.61674    261.61674    13920.657    13920.657     12239.06     12239.06 
Loop time of 94.7069 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.912 ns/day, 26.307 hours/ns, 10.559 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    | 94.3       | 94.3       | 94.3       |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16045    | 0.16045    | 0.16045    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21037    | 0.21037    | 0.21037    |   0.0 |  0.22
Other   |            | 0.03616    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73972e+06 ave 1.73972e+06 max 1.73972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739724
Ave neighs/atom = 869.862
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16510.599   -16510.599   -16578.199   -16578.199    261.61674    261.61674    13920.657    13920.657     12239.06     12239.06 
    5000     -16513.8     -16513.8    -16579.78    -16579.78     255.3481     255.3481    13927.986    13927.986   -8878.3397   -8878.3397 
Loop time of 93.3381 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.926 ns/day, 25.927 hours/ns, 10.714 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.941     | 92.941     | 92.941     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19034    | 0.19034    | 0.19034    |   0.0 |  0.20
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19023    | 0.19023    | 0.19023    |   0.0 |  0.20
Other   |            | 0.01611    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73981e+06 ave 1.73981e+06 max 1.73981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739806
Ave neighs/atom = 869.903
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 = 250.102014734806, Press = 325.068824273772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000     -16513.8     -16513.8    -16579.78    -16579.78     255.3481     255.3481    13927.986    13927.986   -8878.3397   -8878.3397 
    6000   -16516.236   -16516.236    -16579.38    -16579.38    244.37256    244.37256    13922.667    13922.667    6156.0775    6156.0775 
Loop time of 95.9516 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.653 hours/ns, 10.422 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.508     | 95.508     | 95.508     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19449    | 0.19449    | 0.19449    |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21269    | 0.21269    | 0.21269    |   0.0 |  0.22
Other   |            | 0.03606    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73982e+06 ave 1.73982e+06 max 1.73982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739816
Ave neighs/atom = 869.908
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 = 252.43118072548, Press = -35.9711210121563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16516.236   -16516.236    -16579.38    -16579.38    244.37256    244.37256    13922.667    13922.667    6156.0775    6156.0775 
    7000   -16512.111   -16512.111   -16577.192   -16577.192    251.87059    251.87059    13927.225    13927.225   -6193.3575   -6193.3575 
Loop time of 101.085 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.855 ns/day, 28.079 hours/ns, 9.893 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.74     | 100.74     | 100.74     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11052    | 0.11052    | 0.11052    |   0.0 |  0.11
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22202    | 0.22202    | 0.22202    |   0.0 |  0.22
Other   |            | 0.0162     |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73988e+06 ave 1.73988e+06 max 1.73988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739882
Ave neighs/atom = 869.941
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 = 252.10941128519, Press = 37.1487780853446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16512.111   -16512.111   -16577.192   -16577.192    251.87059    251.87059    13927.225    13927.225   -6193.3575   -6193.3575 
    8000   -16514.357   -16514.357   -16579.909   -16579.909    253.69015    253.69015    13922.321    13922.321    6965.6087    6965.6087 
Loop time of 122.162 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.707 ns/day, 33.934 hours/ns, 8.186 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.73     | 121.73     | 121.73     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19351    | 0.19351    | 0.19351    |   0.0 |  0.16
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.21998    | 0.21998    | 0.21998    |   0.0 |  0.18
Other   |            | 0.01633    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73986e+06 ave 1.73986e+06 max 1.73986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739858
Ave neighs/atom = 869.929
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 = 251.710455125702, Press = -52.3167296881849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16514.357   -16514.357   -16579.909   -16579.909    253.69015    253.69015    13922.321    13922.321    6965.6087    6965.6087 
    9000   -16513.982   -16513.982   -16579.193   -16579.193    252.37102    252.37102    13925.114    13925.114   -659.67305   -659.67305 
Loop time of 105.466 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.819 ns/day, 29.296 hours/ns, 9.482 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    | 105        | 105        | 105        |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19198    | 0.19198    | 0.19198    |   0.0 |  0.18
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23408    | 0.23408    | 0.23408    |   0.0 |  0.22
Other   |            | 0.0364     |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73964e+06 ave 1.73964e+06 max 1.73964e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739638
Ave neighs/atom = 869.819
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 = 252.239482409175, Press = 26.2759014888906
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16513.982   -16513.982   -16579.193   -16579.193    252.37102    252.37102    13925.114    13925.114   -659.67305   -659.67305 
   10000   -16509.911   -16509.911   -16575.512   -16575.512    253.88327    253.88327    13925.339    13925.339   -495.92249   -495.92249 
Loop time of 107.495 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.804 ns/day, 29.860 hours/ns, 9.303 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.92     | 106.92     | 106.92     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24147    | 0.24147    | 0.24147    |   0.0 |  0.22
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.26321    | 0.26321    | 0.26321    |   0.0 |  0.24
Other   |            | 0.06628    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73968e+06 ave 1.73968e+06 max 1.73968e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739676
Ave neighs/atom = 869.838
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 = 252.889627747276, Press = -10.7913209201691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16509.911   -16509.911   -16575.512   -16575.512    253.88327    253.88327    13925.339    13925.339   -495.92249   -495.92249 
   11000   -16513.083   -16513.083   -16579.017   -16579.017    255.17196    255.17196    13924.411    13924.411     1409.237     1409.237 
Loop time of 105.778 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.817 ns/day, 29.383 hours/ns, 9.454 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.43     | 105.43     | 105.43     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17008    | 0.17008    | 0.17008    |   0.0 |  0.16
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14288    | 0.14288    | 0.14288    |   0.0 |  0.14
Other   |            | 0.03633    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73982e+06 ave 1.73982e+06 max 1.73982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739822
Ave neighs/atom = 869.911
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 = 253.150689244272, Press = 12.6632328228754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16513.083   -16513.083   -16579.017   -16579.017    255.17196    255.17196    13924.411    13924.411     1409.237     1409.237 
   12000   -16514.783   -16514.783   -16580.485   -16580.485    254.27566    254.27566    13927.097    13927.097   -6644.3651   -6644.3651 
Loop time of 102.873 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.840 ns/day, 28.576 hours/ns, 9.721 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.47     | 102.47     | 102.47     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13391    | 0.13391    | 0.13391    |   0.0 |  0.13
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25136    | 0.25136    | 0.25136    |   0.0 |  0.24
Other   |            | 0.01638    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73974e+06 ave 1.73974e+06 max 1.73974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739742
Ave neighs/atom = 869.871
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 = 253.365654944475, Press = -11.5659524644983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16514.783   -16514.783   -16580.485   -16580.485    254.27566    254.27566    13927.097    13927.097   -6644.3651   -6644.3651 
   13000   -16513.608   -16513.608   -16579.162   -16579.162    253.70091    253.70091    13919.066    13919.066    16386.213    16386.213 
Loop time of 104.49 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.827 ns/day, 29.025 hours/ns, 9.570 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    | 104.06     | 104.06     | 104.06     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18322    | 0.18322    | 0.18322    |   0.0 |  0.18
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.22084    | 0.22084    | 0.22084    |   0.0 |  0.21
Other   |            | 0.02585    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.7395e+06 ave 1.7395e+06 max 1.7395e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739500
Ave neighs/atom = 869.75
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 = 253.351779416796, Press = 25.9845149242156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16513.608   -16513.608   -16579.162   -16579.162    253.70091    253.70091    13919.066    13919.066    16386.213    16386.213 
   14000    -16511.74    -16511.74   -16578.163   -16578.163    257.06529    257.06529     13930.25     13930.25   -14876.356   -14876.356 
Loop time of 120.557 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.717 ns/day, 33.488 hours/ns, 8.295 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.08     | 120.08     | 120.08     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1516     | 0.1516     | 0.1516     |   0.0 |  0.13
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27249    | 0.27249    | 0.27249    |   0.0 |  0.23
Other   |            | 0.05642    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73992e+06 ave 1.73992e+06 max 1.73992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739922
Ave neighs/atom = 869.961
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 = 253.404345381741, Press = -10.8997677879638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -16511.74    -16511.74   -16578.163   -16578.163    257.06529    257.06529     13930.25     13930.25   -14876.356   -14876.356 
   15000   -16513.064   -16513.064   -16578.533   -16578.533    253.37238    253.37238    13921.817    13921.817    8814.2335    8814.2335 
Loop time of 119.706 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.722 ns/day, 33.252 hours/ns, 8.354 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.23     | 119.23     | 119.23     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19252    | 0.19252    | 0.19252    |   0.0 |  0.16
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.24198    | 0.24198    | 0.24198    |   0.0 |  0.20
Other   |            | 0.03647    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73984e+06 ave 1.73984e+06 max 1.73984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739842
Ave neighs/atom = 869.921
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.320322631645, Press = 8.22842968422972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16513.064   -16513.064   -16578.533   -16578.533    253.37238    253.37238    13921.817    13921.817    8814.2335    8814.2335 
   16000   -16512.738   -16512.738   -16579.486   -16579.486    258.32379    258.32379    13928.225    13928.225   -9328.8588   -9328.8588 
Loop time of 115.598 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.747 ns/day, 32.111 hours/ns, 8.651 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.16     | 115.16     | 115.16     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1208     | 0.1208     | 0.1208     |   0.0 |  0.10
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2812     | 0.2812     | 0.2812     |   0.0 |  0.24
Other   |            | 0.03608    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73993e+06 ave 1.73993e+06 max 1.73993e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739932
Ave neighs/atom = 869.966
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 = 253.323224427085, Press = -1.83927695692592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16512.738   -16512.738   -16579.486   -16579.486    258.32379    258.32379    13928.225    13928.225   -9328.8588   -9328.8588 
   17000   -16513.627   -16513.627   -16579.812   -16579.812    256.14271    256.14271    13920.304    13920.304    13034.483    13034.483 
Loop time of 114.695 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.753 ns/day, 31.860 hours/ns, 8.719 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.38     | 114.38     | 114.38     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15105    | 0.15105    | 0.15105    |   0.0 |  0.13
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15188    | 0.15188    | 0.15188    |   0.0 |  0.13
Other   |            | 0.01614    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73956e+06 ave 1.73956e+06 max 1.73956e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739562
Ave neighs/atom = 869.781
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.35946950793, Press = 5.75636934924285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16513.627   -16513.627   -16579.812   -16579.812    256.14271    256.14271    13920.304    13920.304    13034.483    13034.483 
   18000    -16514.49    -16514.49   -16578.055   -16578.055    246.00197    246.00197    13932.672    13932.672   -21988.589   -21988.589 
Loop time of 114.675 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.753 ns/day, 31.854 hours/ns, 8.720 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.19     | 114.19     | 114.19     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26155    | 0.26155    | 0.26155    |   0.0 |  0.23
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.19185    | 0.19185    | 0.19185    |   0.0 |  0.17
Other   |            | 0.03626    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.74006e+06 ave 1.74006e+06 max 1.74006e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740062
Ave neighs/atom = 870.031
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 = 253.309296373032, Press = -2.59375403244935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -16514.49    -16514.49   -16578.055   -16578.055    246.00197    246.00197    13932.672    13932.672   -21988.589   -21988.589 
   19000    -16514.88    -16514.88   -16578.566   -16578.566    246.47383    246.47383    13916.914    13916.914    22718.196    22718.196 
Loop time of 115.743 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.746 ns/day, 32.151 hours/ns, 8.640 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.27     | 115.27     | 115.27     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11103    | 0.11103    | 0.11103    |   0.0 |  0.10
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.32616    | 0.32616    | 0.32616    |   0.0 |  0.28
Other   |            | 0.03628    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73943e+06 ave 1.73943e+06 max 1.73943e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739434
Ave neighs/atom = 869.717
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 = 253.292764467162, Press = 4.26472267049439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -16514.88    -16514.88   -16578.566   -16578.566    246.47383    246.47383    13916.914    13916.914    22718.196    22718.196 
   20000   -16512.399   -16512.399   -16578.399   -16578.399    255.42748    255.42748    13927.296    13927.296   -6539.6399   -6539.6399 
Loop time of 114.925 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.752 ns/day, 31.924 hours/ns, 8.701 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.53     | 114.53     | 114.53     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15451    | 0.15451    | 0.15451    |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20108    | 0.20108    | 0.20108    |   0.0 |  0.17
Other   |            | 0.03649    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.74014e+06 ave 1.74014e+06 max 1.74014e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740138
Ave neighs/atom = 870.069
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.109234382675, Press = 1.92552789964909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16512.399   -16512.399   -16578.399   -16578.399    255.42748    255.42748    13927.296    13927.296   -6539.6399   -6539.6399 
   21000   -16515.734   -16515.734   -16580.426   -16580.426    250.36228    250.36228     13922.94     13922.94    5033.4697    5033.4697 
Loop time of 108.995 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.793 ns/day, 30.277 hours/ns, 9.175 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.63     | 108.63     | 108.63     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1914     | 0.1914     | 0.1914     |   0.0 |  0.18
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1352     | 0.1352     | 0.1352     |   0.0 |  0.12
Other   |            | 0.03633    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73985e+06 ave 1.73985e+06 max 1.73985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739848
Ave neighs/atom = 869.924
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 = 253.090293661305, Press = 1.24587595079945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16515.734   -16515.734   -16580.426   -16580.426    250.36228    250.36228     13922.94     13922.94    5033.4697    5033.4697 
   22000   -16512.368   -16512.368   -16577.719   -16577.719    252.91413    252.91413    13927.336    13927.336   -6617.8647   -6617.8647 
Loop time of 107.144 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.806 ns/day, 29.762 hours/ns, 9.333 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.8      | 106.8      | 106.8      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09117    | 0.09117    | 0.09117    |   0.0 |  0.09
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21551    | 0.21551    | 0.21551    |   0.0 |  0.20
Other   |            | 0.03614    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73987e+06 ave 1.73987e+06 max 1.73987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739866
Ave neighs/atom = 869.933
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.954744777361, Press = 2.77364949856101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16512.368   -16512.368   -16577.719   -16577.719    252.91413    252.91413    13927.336    13927.336   -6617.8647   -6617.8647 
   23000   -16514.078   -16514.078   -16577.956   -16577.956    247.21535    247.21535    13920.627    13920.627    12522.048    12522.048 
Loop time of 103.342 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.836 ns/day, 28.706 hours/ns, 9.677 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.06     | 103.06     | 103.06     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070998   | 0.070998   | 0.070998   |   0.0 |  0.07
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19204    | 0.19204    | 0.19204    |   0.0 |  0.19
Other   |            | 0.01638    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73981e+06 ave 1.73981e+06 max 1.73981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739812
Ave neighs/atom = 869.906
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 = 252.902465660292, Press = -2.01628599233921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16514.078   -16514.078   -16577.956   -16577.956    247.21535    247.21535    13920.627    13920.627    12522.048    12522.048 
   24000   -16511.764   -16511.764   -16577.294   -16577.294    253.60991    253.60991    13928.736    13928.736   -10554.949   -10554.949 
Loop time of 101.199 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.854 ns/day, 28.111 hours/ns, 9.882 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.75     | 100.75     | 100.75     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15097    | 0.15097    | 0.15097    |   0.0 |  0.15
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.2621     | 0.2621     | 0.2621     |   0.0 |  0.26
Other   |            | 0.03632    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73998e+06 ave 1.73998e+06 max 1.73998e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739982
Ave neighs/atom = 869.991
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.89022857912, Press = 7.11124826679865
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16511.764   -16511.764   -16577.294   -16577.294    253.60991    253.60991    13928.736    13928.736   -10554.949   -10554.949 
   25000   -16511.113   -16511.113   -16576.585   -16576.585    253.38346    253.38346    13923.592    13923.592    4079.1581    4079.1581 
Loop time of 97.2579 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.888 ns/day, 27.016 hours/ns, 10.282 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.849     | 96.849     | 96.849     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15076    | 0.15076    | 0.15076    |   0.0 |  0.16
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22224    | 0.22224    | 0.22224    |   0.0 |  0.23
Other   |            | 0.0362     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73979e+06 ave 1.73979e+06 max 1.73979e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739794
Ave neighs/atom = 869.897
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 = 252.946490435482, Press = -2.52257274460828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16511.113   -16511.113   -16576.585   -16576.585    253.38346    253.38346    13923.592    13923.592    4079.1581    4079.1581 
   26000   -16513.911   -16513.911   -16577.558   -16577.558    246.32023    246.32023    13925.675    13925.675    -1968.208    -1968.208 
Loop time of 92.2157 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.937 ns/day, 25.615 hours/ns, 10.844 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    | 91.807     | 91.807     | 91.807     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15939    | 0.15939    | 0.15939    |   0.0 |  0.17
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21339    | 0.21339    | 0.21339    |   0.0 |  0.23
Other   |            | 0.0361     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.74008e+06 ave 1.74008e+06 max 1.74008e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740078
Ave neighs/atom = 870.039
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 = 253.05661067955, Press = 5.01941338778776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16513.911   -16513.911   -16577.558   -16577.558    246.32023    246.32023    13925.675    13925.675    -1968.208    -1968.208 
   27000    -16510.34    -16510.34   -16576.267   -16576.267    255.14586    255.14586    13924.991    13924.991    346.35693    346.35693 
Loop time of 89.2071 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.969 ns/day, 24.780 hours/ns, 11.210 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.778     | 88.778     | 88.778     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15035    | 0.15035    | 0.15035    |   0.0 |  0.17
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.22227    | 0.22227    | 0.22227    |   0.0 |  0.25
Other   |            | 0.05619    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73986e+06 ave 1.73986e+06 max 1.73986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739858
Ave neighs/atom = 869.929
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 = 253.138870815056, Press = -2.06936224601521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -16510.34    -16510.34   -16576.267   -16576.267    255.14586    255.14586    13924.991    13924.991    346.35693    346.35693 
   28000   -16514.149   -16514.149   -16579.783   -16579.783     254.0095     254.0095    13924.369    13924.369    1372.9434    1372.9434 
Loop time of 100.58 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.859 ns/day, 27.939 hours/ns, 9.942 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.2      | 100.2      | 100.2      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1403     | 0.1403     | 0.1403     |   0.0 |  0.14
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20041    | 0.20041    | 0.20041    |   0.0 |  0.20
Other   |            | 0.03595    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.74005e+06 ave 1.74005e+06 max 1.74005e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740054
Ave neighs/atom = 870.027
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 = 253.150297044478, Press = 5.2530733727449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16514.149   -16514.149   -16579.783   -16579.783     254.0095     254.0095    13924.369    13924.369    1372.9434    1372.9434 
   29000   -16512.359   -16512.359   -16578.374   -16578.374    255.48449    255.48449    13926.994    13926.994   -5702.2442   -5702.2442 
Loop time of 99.6449 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.867 ns/day, 27.679 hours/ns, 10.036 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.218     | 99.218     | 99.218     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19104    | 0.19104    | 0.19104    |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18007    | 0.18007    | 0.18007    |   0.0 |  0.18
Other   |            | 0.05622    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.74e+06 ave 1.74e+06 max 1.74e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739996
Ave neighs/atom = 869.998
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 = 253.159642368202, Press = -4.19351593718314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16512.359   -16512.359   -16578.374   -16578.374    255.48449    255.48449    13926.994    13926.994   -5702.2442   -5702.2442 
   30000   -16515.432   -16515.432    -16578.64    -16578.64    244.61989    244.61989     13921.46     13921.46    9685.0122    9685.0122 
Loop time of 96.4712 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.798 hours/ns, 10.366 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.109     | 96.109     | 96.109     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13168    | 0.13168    | 0.13168    |   0.0 |  0.14
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21491    | 0.21491    | 0.21491    |   0.0 |  0.22
Other   |            | 0.01606    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73977e+06 ave 1.73977e+06 max 1.73977e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739768
Ave neighs/atom = 869.884
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.142927599086, Press = 7.04215705366445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16515.432   -16515.432    -16578.64    -16578.64    244.61989    244.61989     13921.46     13921.46    9685.0122    9685.0122 
   31000   -16512.386   -16512.386   -16577.599   -16577.599    252.38176    252.38176    13927.205    13927.205   -6244.6607   -6244.6607 
Loop time of 97.9758 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.882 ns/day, 27.216 hours/ns, 10.207 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.697     | 97.697     | 97.697     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13178    | 0.13178    | 0.13178    |   0.0 |  0.13
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13132    | 0.13132    | 0.13132    |   0.0 |  0.13
Other   |            | 0.0161     |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.74013e+06 ave 1.74013e+06 max 1.74013e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740130
Ave neighs/atom = 870.065
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 = 253.097343031399, Press = -1.34602063991023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16512.386   -16512.386   -16577.599   -16577.599    252.38176    252.38176    13927.205    13927.205   -6244.6607   -6244.6607 
   32000   -16514.229   -16514.229   -16577.281   -16577.281    244.01739    244.01739    13923.053    13923.053    5275.9675    5275.9675 
Loop time of 96.1579 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.711 hours/ns, 10.400 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.781     | 95.781     | 95.781     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15059    | 0.15059    | 0.15059    |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20999    | 0.20999    | 0.20999    |   0.0 |  0.22
Other   |            | 0.016      |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.73993e+06 ave 1.73993e+06 max 1.73993e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739932
Ave neighs/atom = 869.966
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 = 253.015955132492, Press = 2.76941304350544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -16514.229   -16514.229   -16577.281   -16577.281    244.01739    244.01739    13923.053    13923.053    5275.9675    5275.9675 
   33000   -16514.274   -16514.274   -16580.107   -16580.107      254.782      254.782    13927.415    13927.415   -7364.0104   -7364.0104 
Loop time of 97.6473 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.885 ns/day, 27.124 hours/ns, 10.241 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    | 97.2       | 97.2       | 97.2       |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21104    | 0.21104    | 0.21104    |   0.0 |  0.22
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16992    | 0.16992    | 0.16992    |   0.0 |  0.17
Other   |            | 0.06606    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.74005e+06 ave 1.74005e+06 max 1.74005e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740054
Ave neighs/atom = 870.027
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
13924.9586859113

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0