Compiling TOWHEE 8.0.0
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#5 Compiling TOWHEE 8.0.0
Dear developers,
I am trying to compile towhee 8.0.0 on a cluster. I have a warning as:
atd_cbmc_setup.F: In subroutine twh_atd_cbmc_setup':
atd_cbmc_setup.F:523: warning:
call twh_cbmcbendinfo(2001,imolty,iunit,ibend
1
atd_cbmc_setup.F:824: (continued):
call twh_cbmcbendinfo(2001,imolty,iunit
2
Too few arguments fortwh_cbmcbendinfo' at (2) versus invocation at (1) [info -f g77 M GLOBALS]
atd_cbmc_setup.F:523: warning:
call twh_cbmcbendinfo(2001,imolty,iunit,ibend
1
atd_cbmc_setup.F:824: (continued):
call twh_cbmcbendinfo(2001,imolty,iunit
2
----------------
what should I do to fix this warning?
Thank you in advances,
Hai
Dear developers,
Please tell me how to fix arguments in call subroutine twh_cbmcbendinfo in line 824.
Thanks
Verified the error. Not sure how my compiler did not complain about this problem. Testing a fix now, expecting it to be incorporated into Towhee 8.1.1. Planning on releasing that version this evening.
Marcus
Dear Marcus,
Thank you. I have fixed it as/:
Is it right?
An additional question, latest version does not support MMBOND=6? If it is
not, how should we do to deal with such situation.
Thanks in advance
On Fri, Mar 22, 2019 at 6:08 PM Marcus Martin marcus_martin@users.sourceforge.net wrote:
Related
Support Requests: #5
That is the fix I used in the now released 8.1.1. Not sure how this ever would have worked with the previous call, but given that it is for a special case of rigid three-member rings that are using arbitrary trial distributions for CBMC it probably just never came up.
On the topic of NNBOND=6 this theoretically works now, but the way the arrays are staticly allocated setting NNBOND to this level creates a very large number of possible dihedral terms and I think this causes the memory allocation to be too large for most machines.
The fix is a more sophisticated memory allocation of the terms related to the number of vibrations, bending angles, and dihedral angles in each molecule type. Most likely this data structure would be an array of pointers that then point to the information required for the bonds, angles, and dihedrals that actually exist in each molecule, instead of the current method that allocates a static array based on the maximum number of bonds, angles, and dihedrals that could exist depending on the value of NNBOND. This would be relatively straight-forward if we only had the cases where those terms are already fully specified in towhee_input, but there is also the case where the molecular assembler puts molecules together in a manner that probably needs more of a linked-list approach instead of multiple pointer arrays. Possible the right answer is a temporary linked-list for the assembler part that then gets transfered into the pointer array structure and then freed back up after the assembler section is finished.
Most likely a few weeks of work and then the code would finally compile for molecules with 6 bonds to a single atom. At that point theoretically CBMC should function properly for those systems, but this has never been tested so difficult to predict if more problems could surface.
I currently do not have any funding for Towhee development so this is just one item on a long list of improvements that would be nice, but are not a priority. If you are interested in implementing this I would be happy to help advise and incorporate this back into the release version. I am also open to ideas that lead to me being paid for implementing new features in Towhee.
Marcus
Dear Martin,
Thank you so much for your information. And I am sorry for late reply, I
have been out of work for several days.
I am also free to work, no funding, but very interested in TOWHEE. So, if
you could give a chance to incorporate with you to do anything on TOWHEE, I
am very grateful.
Thanks in advance,
Hai
On Sat, Mar 23, 2019 at 10:27 PM Marcus Martin marcus_martin@users.sourceforge.net wrote:
Related
Support Requests: #5