Dear all
I have installed amber10 on our AIX 6.1 system but the make
test.serial.QMMM gives me a segmentation fault:
cd qmmm2/MG_QM_water_MM_AM1_periodic &&
./Run.notimaged_md_pme_qmewald_lowmem
Segmentation fault (core dumped)
./Run.notimaged_md_pme_qmewald_lowmem: Program error
make: *** [test.sander.QMMM] Error 1
I have identified the line involved and it is in the file
_qm2_energy.f at line 107
107 call qm_ewald_mm_pot(qmmm_struct%qm_xcrd,
qmmm_struct%qm_mm_pairs, qmmm_struct%qm_coords, natom, &
108 qmmm_nml%qmmmrij_incore, qm2_rij_eqns%qmmmrijdata, &
109 scaled_mm_charges,qmewald%kvec)
but I cant see anything obviously wrong here so I am a bit stuck.
Any suggestions?
I have the stack at maximum so I cant increase that any further.
(I am using the IBM xlf and xlc compilers.)
many thanks
Andy Emerson
--
Dr Andrew Emerson
CINECA (High Performance Systems)
via Magnanelli, 6/3
40033 Casalecchio di Reno (BO)-ITALY
e-mail: a.emerson.cineca.it
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Nov 02 2010 - 04:30:02 PDT
