Barostat/Isobar issue

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Dear NWChem community,

I would like to perform QM/MM simulations in the NPT ensemble, so I want to use the isotherm and isobar keywords as such:

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



However, the thermostat works as it should, the system reaches the temperature of 50K in 10 ps, but the barostat does not. The Volume of the cell changes as it should, but the pressure is always inexistent. Any clue why please ?

 MOLECULAR DYNAMICS STATISTICAL INFORMATION                                                                  04/08/19   12:52:49

                                           Statistics over last      100 steps     Statistics over last    69400 steps
                                           Average     RMS fluct     Drift/ps      Average     RMS fluct     Drift/ps

 Step                                    6.93505E+04  2.88661E+01  1.00000E+03   3.47005E+04  2.00341E+04  1.00000E+03
 Time                                    6.93505E+01  2.88661E-02  1.00000E+00   3.47005E+01  2.00341E+01  1.00000E+00           ps
 Number solvent-solvent interactions SR  9.44060E+05  1.21237E+02  3.64978E+03   9.43892E+05  5.49050E+03  4.05594E+01
 Number solvent-solute interactions  SR  2.92883E+04  2.36681E+01  7.42604E+02   2.89592E+04  7.99686E+02  1.83676E+01
 Number solute-solute interactions   SR  1.78701E+06  1.03978E+03 -1.17850E+04   1.78632E+06  1.15312E+04  1.00680E+02
 Number of solvent SHAKE iterations      2.30000E+01  0.00000E+00  0.00000E+00   2.30000E+01  0.00000E+00  0.00000E+00
 Number of solute SHAKE iterations       1.00000E+00  0.00000E+00  0.00000E+00   1.00000E+00  0.00000E+00  0.00000E+00
 Volume                                  5.60430E+02  1.50232E-03 -5.20444E-02   5.62238E+02  1.04602E+00 -5.22122E-02        nm**3
 Mass density                            9.21245E+02  2.46962E-03  8.55514E-02   9.18287E+02  1.70844E+00  8.52766E-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 -1.41895E-10   1.00000E+00  1.33620E-06 -2.19669E-14
 Temperature                             5.03586E+01  1.07094E-01 -1.77154E+00   4.67108E+01  1.02726E+01  2.81696E-01            K
 Temperature solvent                     5.23474E+01  1.19601E-01 -2.12244E+00   4.92026E+01  1.06985E+01  2.71719E-01            K
 Temperature solute                      3.78299E+01  2.37015E-01  4.38967E-01   3.10133E+01  8.42211E+00  3.44547E-01            K
 Temperature scaling solvent             9.99964E-01  1.05542E-05  1.69261E-04   9.99928E-01  3.76834E-04  3.52933E-06
 Temperature scaling solute              9.99964E-01  1.05542E-05  1.69261E-04   9.99928E-01  3.76834E-04  3.52933E-06
 Energy electrostatic                   -1.02184E+06  1.64155E+02 -2.97199E+03  -1.01985E+06  4.02234E+03 -7.57518E+01       kJ/mol
 Energy van der Waals                    1.90906E+05  7.70287E+01  2.23573E+03   1.90449E+05  2.42266E+03  2.16429E+01       kJ/mol
 Energy potential                       -8.15577E+05  1.20445E+02 -7.35257E+00  -8.14492E+05  1.70843E+03 -3.41574E+01       kJ/mol
 Energy kinetic                          2.23128E+04  4.74509E+01 -7.84934E+02   2.06966E+04  4.55158E+03  1.24814E+02       kJ/mol
 Energy total                           -7.93264E+05  1.18219E+02 -7.92286E+02  -7.93796E+05  4.89705E+03  9.06563E+01       kJ/mol
 Energy solvent intra electrostatic      8.00226E+04  5.29870E-03  1.14452E-05   8.00226E+04  1.07517E-01 -2.98113E-09       kJ/mol
 Energy solvent intra van der Waals      0.00000E+00  0.00000E+00  0.00000E+00   0.00000E+00  0.00000E+00  0.00000E+00       kJ/mol
 Energy solvent inter electrostatic     -1.02955E+06  1.68776E+02 -5.34967E+03  -1.02829E+06  3.62928E+03 -3.98854E+01       kJ/mol
 Energy solvent inter van der Waals      1.98509E+05  1.79580E+02  5.94636E+03   1.98047E+05  2.46009E+03  2.39727E+01       kJ/mol
 Energy solvent bonds                    0.00000E+00  0.00000E+00  0.00000E+00   0.00000E+00  0.00000E+00  0.00000E+00       kJ/mol
 Energy solvent Urey-Bradley             0.00000E+00  0.00000E+00  0.00000E+00   0.00000E+00  0.00000E+00  0.00000E+00       kJ/mol
 Energy solvent proper dihedrals         0.00000E+00  0.00000E+00  0.00000E+00   0.00000E+00  0.00000E+00  0.00000E+00       kJ/mol
 Energy solvent improper dihedrals       0.00000E+00  0.00000E+00  0.00000E+00   0.00000E+00  0.00000E+00  0.00000E+00       kJ/mol
 Energy solvent polarization             0.00000E+00  0.00000E+00  0.00000E+00   0.00000E+00  0.00000E+00  0.00000E+00       kJ/mol
 Energy solvent kinetic                  0.00000E+00  0.00000E+00  0.00000E+00   0.00000E+00  0.00000E+00  0.00000E+00       kJ/mol
 Synchronization time                    6.14134E-01  6.92574E-04  7.66764E-03   6.12599E-01  1.46251E-02  1.02834E-04            s
 Efficiency load balancing               6.24514E-01  5.05986E-04 -4.60465E-03   6.25399E-01  7.73531E-03 -2.76474E-05
 Time per step                           1.02023E-01  9.98730E-05  4.25538E-04   1.01943E-01  2.11167E-03  9.53778E-06            s
 Virial tensor element (1,1)             3.62884E+03  2.83709E+03 -6.38592E+04   7.41023E+03  1.10082E+04 -7.23803E+01       kJ/mol
 Virial tensor element (1,2)             4.16092E+02  1.29996E+03 -1.19229E+04   4.75343E+01  2.73744E+03 -3.03380E+00       kJ/mol
 Virial tensor element (1,3)             1.38631E+03  2.08358E+03  2.26396E+04  -5.49481E+01  2.75911E+03  6.06271E+00       kJ/mol
 Virial tensor element (2,1)            -1.62888E+02  1.48658E+03  6.83396E+03   4.93389E+01  2.03736E+03 -3.18339E+00       kJ/mol
 Virial tensor element (2,2)             7.31643E+03  1.55091E+03 -2.17750E+04   7.37955E+03  1.05499E+04 -7.26116E+01       kJ/mol
 Virial tensor element (2,3)             1.10492E+03  1.01569E+03  9.43030E+03   1.46326E+02  2.56136E+03 -1.14052E+01       kJ/mol
 Virial tensor element (3,1)             2.63517E+03  7.90277E+02  1.99656E+04  -4.09244E+01  2.00545E+03  4.99824E+00       kJ/mol
 Virial tensor element (3,2)             2.10967E+02  2.52140E+03 -6.21242E+04   1.44224E+02  2.58464E+03 -1.14857E+01       kJ/mol
 Virial tensor element (3,3)             6.71529E+03  1.55520E+03 -7.08470E+03   7.33333E+03  1.02834E+04 -6.78269E+01       kJ/mol
 Kinetic energy element (1,1)            3.20234E+03  1.56951E+01 -3.61642E+01   3.23207E+03  5.58239E+02  3.15388E+00       kJ/mol
 Kinetic energy element (1,2)           -1.21480E+01  1.46064E+01 -3.19518E+02  -1.30466E+00  2.87388E+01  4.35502E-02       kJ/mol
 Kinetic energy element (1,3)            1.38983E+01  2.41651E+01  7.66891E+02  -3.18204E+00  2.63110E+01  4.15819E-02       kJ/mol
 Kinetic energy element (2,1)           -1.21480E+01  1.46064E+01 -3.19518E+02  -1.30466E+00  2.87388E+01  4.35502E-02       kJ/mol
 Kinetic energy element (2,2)            3.20778E+03  1.82462E+01  6.07238E+02   3.23407E+03  5.58527E+02  3.26876E+00       kJ/mol
 Kinetic energy element (2,3)           -3.31860E+01  3.20500E+01  9.50668E+02   2.10884E+00  2.89197E+01 -1.11104E-01       kJ/mol
 Kinetic energy element (3,1)            1.38983E+01  2.41651E+01  7.66891E+02  -3.18204E+00  2.63110E+01  4.15819E-02       kJ/mol
 Kinetic energy element (3,2)           -3.31860E+01  3.20500E+01  9.50668E+02   2.10884E+00  2.89197E+01 -1.11104E-01       kJ/mol
 Kinetic energy element (3,3)            3.18349E+03  2.52527E+01 -8.38376E+02   3.22854E+03  5.66859E+02  3.42538E+00       kJ/mol
 Energy solute   1 intra-electrostatic  -1.02178E+05  1.28851E+02  1.24428E+03  -1.02156E+05  3.20820E+02  5.02955E+00       kJ/mol
 Energy solute   1 intra-van der Waals  -1.02809E+04  7.77849E+01 -2.53235E+03  -1.02848E+04  6.10100E+01 -1.43220E+00       kJ/mol
 Energy solute   1-solvent electrostatic-2.36288E+04  9.15700E+01  2.49670E+03  -2.29802E+04  1.16159E+03 -4.08597E+01       kJ/mol
 Energy solute   1-solvent van der Waals-1.73815E+03  4.26943E+01 -1.23335E+03  -1.71078E+03  1.00976E+02 -1.83592E+00       kJ/mol
 Energy solute   1 bonds                 1.42944E+03  2.41442E+01  5.83573E+01   1.22448E+03  1.81035E+02  8.39359E+00       kJ/mol
 Energy solute   1 angles                3.82632E+03  3.18476E+01  3.09650E+02   3.62520E+03  2.29398E+02  9.61384E+00       kJ/mol
 Energy solute   1 Urey-Bradley          0.00000E+00  0.00000E+00  0.00000E+00   0.00000E+00  0.00000E+00  0.00000E+00       kJ/mol
 Energy solute   1 proper dihedrals      1.00986E+04  2.30800E+01  3.60895E+02   1.00568E+04  7.39973E+01  1.94396E+00       kJ/mol
 Energy solute   1 improper dihedrals    0.00000E+00  0.00000E+00  0.00000E+00   0.00000E+00  0.00000E+00  0.00000E+00       kJ/mol
 Energy solute   1 van der Waals 3rd     4.41602E+03  1.38260E+01  5.50733E+01   4.39773E+03  4.02074E+01  9.38324E-01       kJ/mol
 Energy solute   1 electrostatic 3rd     5.34941E+04  6.75502E+01 -1.36329E+03   5.35602E+04  8.51558E+01 -3.61960E-02       kJ/mol
 Energy solute   1 van der Waals nb     -1.02809E+04  7.77849E+01 -2.53235E+03  -1.02848E+04  6.10100E+01 -1.43220E+00       kJ/mol
 Energy solute   1 electrostatic nb     -1.02178E+05  1.28851E+02  1.24428E+03  -1.02156E+05  3.20820E+02  5.02955E+00       kJ/mol
 Energy solute   1 kinetic               2.29625E+03  1.43867E+01  2.66450E+01   1.88249E+03  5.11216E+02  2.09138E+01       kJ/mol
 Energy solute   1 potential            -5.18779E+04  1.19911E+02 -1.23571E+03  -5.19218E+04  3.93445E+02  3.10305E+00       kJ/mol


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