[CPMD-list] About QM/MM in CPMD

Masroor Ahmad masroor at chemie.uni-siegen.de
Thu Sep 26 16:29:23 CEST 2002


Hi
I needed your help in figuring out this problem.
While  compiling cpmd on CRAY-T3E with -qmmm flag of Configure 
,compilation gives error message for f90 -O 3 -c -dp ./mm_detsp.f  -o 
./mm_detsp.o
Data type logical is not allowed with  INTEGER for the operation "and"
on the following line (118) of mm_detsp.f
IF (NPROC.GT.1.and. mm_split) then
..............................................................

Thanks in advance
Your's truly
Masroor Ahmad
Universität Siegen




More information about the CPMD-list mailing list