When I triy to compile NWChem using GNU compilers, I get the floowing problem:
gfortran -c -m64 -ffast-math -fdefault-integer-8 -Wextra -Wuninitialized -O3 -mfpmath=sse -ffast-math -fprefetch-loop-arrays -march=native -mtune=native -I. -I/data/ullmann/Software/nwchem/nwchem-6.3.rev2//src/include -I/data/ullmann/Software/nwchem/nwchem-6.3.rev2//src/tools/install/include -DGFORTRAN -DEXT_INT -DLINUX -DLINUX64 -DCHKUNDFLW -DGCC4 -DGCC46 -DPARALLEL_DIAG geom_hnd.F
geom_hnd.F:81.35:
1 dbl_mb(k_x),dbl_mb(k_y),dbl_mb(k_z),
1
Warning: Type mismatch in argument 'izmat' at (1); passed REAL(8) to INTEGER(8)
geom_hnd.F: In function ‘hnd_zxyz’:
geom_hnd.F:4144:0: warning: ‘ssint’ may be used uninitialized in this function [-Wuninitialized]
geom_hnd.F:4143:0: warning: ‘ssinp’ may be used uninitialized in this function [-Wuninitialized]
geom_hnd.F:4143:0: warning: ‘ccost’ may be used uninitialized in this function [-Wuninitialized]
geom_hnd.F:4142:0: warning: ‘ccosp’ may be used uninitialized in this function [-Wuninitialized]
geom_hnd.F:4031:0: warning: ‘ssin’ may be used uninitialized in this function [-Wuninitialized]
geom_hnd.F:4033:0: warning: ‘ccos’ may be used uninitialized in this function [-Wuninitialized]
/tmp/ccsjbe64.s: Assembler messages:
/tmp/ccsjbe64.s:150: Error: no such instruction: `vfmadd312sd .LC3(%rip),%xmm4,%xmm1'
/tmp/ccsjbe64.s:606: Error: no such instruction: `vfmadd312sd (%r14),%xmm4,%xmm2'
/tmp/ccsjbe64.s:662: Error: no such instruction: `vfmadd312sd (%r11),%xmm1,%xmm2'
Looking at the code I found in lines 80-81 of geom_hnd.F
call hnd_bmat(geom,nzvar,ncart,
1 dbl_mb(k_x),dbl_mb(k_y),dbl_mb(k_z),
2 nzmat,dbl_mb(k_c))
later in line 96-97 is written:
SUBROUTINE HND_BMAT(GEOM,NZVAR,NCART,B,ZMAT,IZMAT,NZMAT,C)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
Thus, dbl_mb(k_z) is supposed to be a integer matrix, which is actually not the case. Any idea how this problem can be solved.
Thanks for your help.
Matthias
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