Hello
I have got a similar issue, but in my case, the pressure never changes and is 0. I do not undertstand why I don't get any value for the pressure. Here is my input, which is basic:
echo
start lpxrlps
memory 3750 mb
permanent_dir ./perm
scratch_dir ./data
charge -2
prepare
system lpxrlps
source qmmm_opt.pdb
new_top new_seq
new_rst
amber
update lists
ignore
crop
vacuo
cube
write lpxrlps_final.pdb
write lpxrlps_final.rst
end
task prepare
basis "ao basis"
* library "6-311++G(2d,2p)"
end
dft
xc becke88 lyp
disp vdw 2
end
md
system lpxrlps_final
noshake solute
cutoff 1.0
isotherm 0.0 50.0 anneal 0 10
isobar anisotropic
equil 0 data 100000
record rest 1000 prop 200
print step 1000 energies 1000 timing
mwm 3000
msa 3000
end
qmmm
#bq_zone 3.0
link_atoms hydrogen
region mm
density espfit
print low
end
task qmmm dft dynamics
And I get the following output:
Statistics over last 100 steps Statistics over last 61600 steps
Average RMS fluct Drift/ps Average RMS fluct Drift/ps
Step 6.15505E+04 2.88661E+01 1.00000E+03 3.08005E+04 1.77824E+04 1.00000E+03
Time 6.15505E+01 2.88661E-02 1.00000E+00 3.08005E+01 1.77824E+01 1.00000E+00 ps
Number solvent-solvent interactions SR 9.44285E+05 6.79407E+01 -1.22618E+03 9.43829E+05 5.82342E+03 5.11688E+01
Number solvent-solute interactions SR 2.91579E+04 1.20255E+01 1.09931E+01 2.89228E+04 8.41704E+02 2.22679E+01
Number solute-solute interactions SR 1.78885E+06 1.10976E+03 -1.23716E+04 1.78624E+06 1.21936E+04 1.34994E+02
Number of solvent SHAKE iterations 2.30000E+01 0.00000E+00 0.00000E+00 2.30000E+01 0.00000E+00 3.82498E-16
Number of solute SHAKE iterations 1.00000E+00 0.00000E+00 -1.09150E-11 1.00000E+00 0.00000E+00 0.00000E+00
Volume 5.60837E+02 1.50344E-03 -5.20821E-02 5.62441E+02 9.28793E-01 -5.22311E-02 nm**3
Mass density 9.20578E+02 2.46760E-03 8.54894E-02 9.17954E+02 1.51587E+00 8.52458E-02 kg/m**3
Pressure 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 Pa
Pressure scaling 1.00000E+00 3.57628E-08 -1.63725E-10 1.00000E+00 1.56780E-06 -4.82665E-14
Temperature 5.03375E+01 1.28869E-01 -1.42488E+00 4.62561E+01 1.08188E+01 3.52932E-01 K
Temperature solvent 5.24141E+01 1.38994E-01 -1.95468E+00 4.88033E+01 1.12929E+01 3.44754E-01 K
Temperature solute 3.72563E+01 3.36141E-01 1.91261E+00 3.02097E+01 8.61108E+00 4.04446E-01 K
Temperature scaling solvent 9.99966E-01 1.26510E-05 1.29683E-04 9.99922E-01 3.99625E-04 4.45769E-06
Temperature scaling solute 9.99966E-01 1.26510E-05 1.29683E-04 9.99922E-01 3.99625E-04 4.45769E-06
Energy electrostatic -1.02116E+06 3.81401E+02 -1.10617E+04 -1.01961E+06 4.20661E+03 -8.21697E+01 kJ/mol
Energy van der Waals 1.90480E+05 2.45723E+02 8.36219E+03 1.90385E+05 2.56083E+03 2.39515E+01 kJ/mol
Energy potential -8.15392E+05 2.16132E+02 -2.87961E+03 -8.14368E+05 1.77274E+03 -3.51628E+01 kJ/mol
Energy kinetic 2.23035E+04 5.70990E+01 -6.31336E+02 2.04951E+04 4.79358E+03 1.56377E+02 kJ/mol
Energy total -7.93088E+05 1.98145E+02 -3.51095E+03 -7.93873E+05 5.19209E+03 1.21214E+02 kJ/mol
with no pressure...
Any idea please ?
Thanks,
Bastien
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