[AMBER] Compilation and qmmm_div

From: Benjamin Roberts <roberts.qtp.ufl.edu>
Date: Wed, 04 Mar 2009 10:48:16 -0500

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.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
   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

   use qmmm_module, only: qmmm_struct, qmmm_div
Error: Symbol 'qmmm_div' referenced at (1) not found in module 'qmmm_module'

  dimension dcl(3,qmmm_div%ntotatm+qmmm_struct%nlink)
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,


Benjamin P. Roberts
Postdoctoral Research Associate
Quantum Theory Project
University of Florida
2301 New Physics Building #92
PO Box 118435
Gainesville FL 32611-8435
Phone: +1 352 392 6712
Cell:  +1 352 222 3677
AMBER mailing list
Received on Fri Mar 06 2009 - 01:11:01 PST
Custom Search