QMMM output without QM part

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Posts 37

I am back with a new thread!

I am working on a QM/MM calculation between a methane and a hydrogen atom surrunded by an MM region.
This will allow me to study a colinear reaction beween CH4 and H where H is coming from far away ad is getting closer collinearly to C-H bond.

I just started using the QM/MM module of NWCHEM and following the QMM/MM appendix for my calculation.

NWCHEM dont recognize the H-H interaction and I only need to implement the vdW parameters for the QM region.

However, when I am running my input file, NWCHEM do not compute the QM part and I have only the results from the MM part in my output file.
What is the problem? What I am doing wrong?

Here is my input file :

 source class.pdb
 new_top new_seq

        modify atom 2:1C2 quantum
        modify atom 2:1H0 quantum
        modify atom 2:3H0 quantum
        modify atom 2:8H4 quantum
        modify atom 2:8H5 quantum
        modify atom 2:H31 quantum
        #modify segment 2 quantum

 write path1.rst
 write path1.pdb


 task prepare

 memory total 30720 mb

 H library cc-pvtz
 C library cc-pvtz


 tilesize 5

 system path1

 bqzone 13.0

 task qmmm tce energy

In advance, Thank you a lot !

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Posts 37
and the corresponding output file :


 SINGLE POINT PROPERTIES                                                                                     08/28/14   00:40:53

 Number solute-solute interactions   SR    9.220000000E+03
 Number of solute SHAKE iterations         0.000000000E+00
 Volume                                    1.552701866E+01       nm**3
 Mass density                              5.157703615E+01     kg/m**3
 Pressure                                  0.000000000E+00          Pa
 Pressure scaling                          0.000000000E+00
 Temperature                               0.000000000E+00           K
 Temperature solute                        0.000000000E+00           K
 Temperature scaling solute                0.000000000E+00
 Energy electrostatic                     -8.364355673E-01      kJ/mol
 Solute bonds
      i      j     atom_i           atom_j         c        b_0        C          b          U

      1      2   10:R10  2C0      10:R10  1H8    cnstr    0.10900 0.28451E+06   0.10386
      1      3   10:R10  2C0      10:R10  3H8    cnstr    0.10900 0.28451E+06   0.10386
      1      4   10:R10  2C0      10:R10  H02    cnstr    0.10900 0.28451E+06   0.10380
      1      5   10:R10  2C0      10:R10  H03    cnstr    0.10900 0.28451E+06   0.10386
      6      7   11:R11  2C1      11:R11  2H2    cnstr    0.10900 0.28451E+06   0.10380
      6      8   11:R11  2C1      11:R11  3H4    cnstr    0.10900 0.28451E+06   0.10386
      6      9   11:R11  2C1      11:R11  H04    cnstr    0.10900 0.28451E+06   0.10386
      6     10   11:R11  2C1      11:R11  H05    cnstr    0.10900 0.28451E+06   0.10392
     11     12   12:R12  2C2      12:R12  3H9    cnstr    0.10900 0.28451E+06   0.10386
     11     13   12:R12  2C2      12:R12  H06    cnstr    0.10900 0.28451E+06   0.10386
     11     14   12:R12  2C2      12:R12  H07    cnstr    0.10900 0.28451E+06   0.10386
     11     15   12:R12  2C2      12:R12  H08    cnstr    0.10900 0.28451E+06   0.10386
     16     17   13:R13  2C3      13:R13  1H9    cnstr    0.10900 0.28451E+06   0.10386

                                NWChem Input Module

 Summary of allocated global arrays
  No active global arrays

                         GA Statistics for process    0

       create   destroy   get      put      acc     scatter   gather  read&inc
calls: 1654     1654     6.55e+07 5.28e+05 8.17e+05   12        0     1.03e+06
number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00
bytes total:             1.72e+11 4.62e+09 1.90e+09 4.80e+02 0.00e+00 8.21e+06
bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 4206109208 bytes

MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:

        allocation statistics:
                                              heap           stack
                                              ----           -----
        current number of blocks                 0               0
        maximum number of blocks                52             116
        current total bytes                      0               0
        maximum total bytes             8357726840      15120042000
        maximum total K-bytes              8357727        15120042
        maximum total M-bytes                 8358           15121


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