Open tomoppe opened 4 years ago
saromleang
commented
4 years ago @tomoppe could you let me know which DSRC system you are attempting to build GAMESS on? I can see if I am able to access that system with my credentials and reproduce the problem.
colleeneb
commented
4 years ago Thanks!
I think the :qs are intended--that code hasn't been modified in a long time.
File: lked, lines 1500-1509 "mx_limits.o" in not included in OPENMP_GAMESS_OBJ when $GMS_OPENMP is false, but "source/gamess.src", line 2162, has:
use mx_limits, only: mxatm,mxao
as the second line in the routine ORTHDN. This caused an unsatisfied external reference when compiled with the Cray CCE compilers.
Other compilers (Intel and IBM, last time I tried) link this fine, probably because mx_limits.src is just a F90 module. But I agree that it should be added to OPENMP_GAMESS_OBJ in general, and I'll submit a PR with it--thanks for the catch! We can wait for @saromleang to reproduce, too.
saromleang
commented
4 years ago Should this directive be enclosed in "ifdef" lines such as for the second instance in lines 4238-4244:
ifdef _OPENMP
ifdef __INTEL_COMPILER
!-MV- Intel compilers tend to over-optimize this subroutine !-MV- decrease optimization level to O1 !DIR$ OPTIMIZE:1
endif
endif
!DIR$ OPTIMIZE:1 is a directive for the intel compiler so it should be between:
#ifdef __INTEL_COMPILER
#endif@saromleang Thanks, I just made the change in the branch. I would have thought other compilers would just ignore this statement, since it's a Fortran comment (!). But if it's causing problems with other compilers, it's easy to guard it.
tomoppe
commented
4 years ago Dear Sir:
The Cray XC40 system I am using is named Onyx and is located at Vicksburg.MS.
onyx.erdc.hpc.mil
It is a computer in the DoD HPCMP (High Performance Computing Modernization Program). See
https://centers.hpc.mil/systems/unclassified.html
for more information.
Thank you for looking into it.
Tom Oppe
From: S. Leang [mailto:notifications@github.com] Sent: Wednesday, January 8, 2020 9:33 AM To: gms-bbg/gamess-issues gamess-issues@noreply.github.com Cc: Oppe, Thomas C ERDC-RDE-ITL-MS Contractor Thomas.C.Oppe@erdc.dren.mil; Mention mention@noreply.github.com Subject: Re: [gms-bbg/gamess-issues] Problems with compddi and lked (#13)
@tomoppe Blockedhttps://github.com/tomoppeBlocked could you let me know which DSRC system you are attempting to build GAMESS on? I can see if I am able to access that system with my credentials and reproduce the problem.
— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub Blockedhttps://github.com/gms-bbg/gamess-issues/issues/13?email_source=notifications&email_token=AMLWS3BLKCWWSMZEIELAHSDQ4XW3VA5CNFSM4KEJ5LGKYY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEIM6PWY#issuecomment-572123099Blocked , or unsubscribe Blockedhttps://github.com/notifications/unsubscribe-auth/AMLWS3CPJAECAV6DIDSNEZTQ4XW3VANCNFSM4KEJ5LGABlocked . Blockedhttps://github.com/notifications/beacon/AMLWS3EFUNP2DDOZZ5KVB4TQ4XW3VA5CNFSM4KEJ5LGKYY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEIM6PWY.gifBlocked
GAMESS version: September 30, 2019 R2 Public Release Platform: Cray XC40 uname -r: 4.4.178-94.91-default
File: ddi/compddi Lines 1340, 1343, and 1365 have "$EXTRA_FLAGS:q" as a compile flag. Is the ":q" intended?
File: lked, lines 1500-1509 "mx_limits.o" in not included in OPENMP_GAMESS_OBJ when $GMS_OPENMP is false, but "source/gamess.src", line 2162, has:
use mx_limits, only: mxatm,mxao
as the second line in the routine ORTHDN. This caused an unsatisfied external reference when compiled with the Cray CCE compilers.
File: source/grd2a.src, line 2645 has !DIR$ OPTIMIZE:1
Should this directive be enclosed in "ifdef" lines such as for the second instance in lines 4238-4244:
ifdef _OPENMP
ifdef __INTEL_COMPILER
!-MV- Intel compilers tend to over-optimize this subroutine !-MV- decrease optimization level to O1 !DIR$ OPTIMIZE:1
endif
endif
Thank you. Tom Oppe, ERDC DSRC
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