AMBER Archive (2009)

Subject: RE: [AMBER] Compilation and qmmm_div

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Wed Mar 04 2009 - 10:36:07 CST

Hi Ben,

Let me take a look at this. In the meantime as a workaround, (assuming you
don't want to use the Divcon QMMM (idc>0) - all other QMMM support will
still be there) then you can add '-nosanderidc' to the configure_amber line.
Make clean and then recompile and it should compile cleanly this time.

All the best
Ross

> -----Original Message-----
> From: amber-bounces_at_ambermd.org [mailto:amber-bounces_at_ambermd.org] On
> Behalf Of Benjamin Roberts
> Sent: Wednesday, March 04, 2009 7:48 AM
> To: AMBER Mailing List
> Subject: [AMBER] Compilation and qmmm_div
>
> Hi all,
>
> To make sure I have the most up-to-date version of Amber 10, I downloaded
> a
> copy of the Amber 10 release (from the CVS tree) then applied the patches
> bugfix.all and bugfix_at.all, using the specified patch command. The
> patches
> apparently proceeded with no problems. However, when it comes time to
> compile, I issue the command
>
> [user_at_computer src]$ make -f Makefile serial
>
> and get the following responses:
>
> Using ifort on Linux:
> ---------------------
> ---------------------
>
> ifort -c -w95 -vec_report0 -mp1 -O0 -FR -I../../sander -I../src/include
> -DHAS_LAPACK -DQMMM -o ../obj/freq_qmmm.o ../src/freq/freq.F90
> fortcom: Error: ../src/freq/freq.F90, line 11: Name in only-list does not
> exist.
> [QMMM_DIV]
> use qmmm_module, only: qmmm_struct, qmmm_div
> ---------------------------------------^
> fortcom: Error: ../src/freq/freq.F90, line 38: The structure-name is
> invalid
> or is missing.
> dimension dcl(3,qmmm_div%ntotatm+qmmm_struct%nlink)
> ------------------^
> fortcom: Error: ../src/freq/freq.F90, line 38: A specification expression
> object must be a dummy argument, a COMMON block object, or an object
> accessible through host or use association [QMMM_DIV]
> dimension dcl(3,qmmm_div%ntotatm+qmmm_struct%nlink)
> ------------------^
>
>
>
> Using gfortran on Mac:
> ----------------------
> ----------------------
>
> gfortran -c -O0 -fno-range-check -fno-second-underscore -ffree-form
> -I../../sander -I../src/include -DHAS_LAPACK -DQMMM -o ../obj/freq_qmmm.o
> ../src/freq/freq.F90
> ../src/freq/freq.F90:11.38:
>
> use qmmm_module, only: qmmm_struct, qmmm_div
> 1
> Error: Symbol 'qmmm_div' referenced at (1) not found in module
> 'qmmm_module'
> ../src/freq/freq.F90:38.26:
>
> dimension dcl(3,qmmm_div%ntotatm+qmmm_struct%nlink)
> 1
> Error: Expected another dimension in array declaration at (1)
>
>
> Whereupon in either case the compilation is immediately aborted.
>
> It looks to me as though a necessary declaration for qmmm_div is missing.
> Could someone (perhaps the authors of the relevant QM/MM changes) tell me
> where such a declaration is to be added? Thanks!
>
> Best regards,
>
> Ben
>
> --
> Benjamin P. Roberts
> Postdoctoral Research Associate
> Quantum Theory Project
> University of Florida
>
> 2301 New Physics Building #92
> PO Box 118435
> Gainesville FL 32611-8435
> USA
>
> Phone: +1 352 392 6712
> Cell: +1 352 222 3677
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER_at_ambermd.org
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