Hi,
while compiling molecule simulation code on my SGI itanium box, error encounter when running simple test case with the executable. The OS of SGI IA64 machine is Gentoo, with version of glibc 3.3.4. We’ve tried couple of combination as well as various of PGI compiler, and figure out if basis set including f channel, integration seems to be diverged somehow. Furthermore, convert to older version also not help solving the problem. Compiler option adopted on IA64 is: -O2 -Mextend
While turning off the optimization, program works as usual. It fails all the time when optimization is switch on (actually, job terminated normall, but the quantity is serveral times than the those obtained on IA32 arch):
if optimization is switch off on IA64 as well as switch on but compiled on IA32:
Dipole Moment (Debye)
X 2.0329 Y -0.5028 Z 0.0000
Tot 2.0942
Quadrupole Moments (Debye-Ang)
XX -10.8505 XY -0.9292 YY -11.6864
XZ 0.0000 YZ 0.0000 ZZ -10.7749
Octapole Moments (Debye-Ang^2)
XXX -0.6157 XXY -1.5426 XYY -0.9108
…
optimization is swtich on on IA64:
Dipole Moment (Debye)
X -23.5496 Y 2.8812 Z 0.0000
Tot 23.7252
Quadrupole Moments (Debye-Ang)
XX -66.0876 XY 12.3932 YY -42.7407
XZ 0.0000 YZ 0.0000 ZZ -33.2484
Octapole Moments (Debye-Ang^2)
XXX -116.5504 XXY 28.4596 XYY -31.6246
…
comparison of the makefile:
[jason@localhost AMD-fail]$ diff md.make.linux.opteron md.make.linux.opteron-fortran-null
181,182c181,182
< FOPTIMIZE = -O2
< #FOPTIMIZE =
#FOPTIMIZE = -O2
FOPTIMIZE =
any idea? Thanks in advance.
BR,
J