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CHARMM/GAMESS installation problem
#17120 02/20/08 02:16 AM
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liova Offline OP
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I've tried to compile CHARMM/GAMMESS using intel fortran compiler as well as gnu fortran compiler. The patches by Millan were installed. Same problem occurred no matter which compiler i've used.

Error log is:
/home/liova/second/tool/preflx /home/liova/second/source/gukint/gukini.src
11 Conditional keys: GNU UNIX SCALAR GENCOMM PARCMD I4BINARY INTEGER8 MEDIUM EXPAND PUTFCM GAMESS
ifort -O3 -tpp7 -132 -axW -w95 -cm -align all -i8 -c -O3 -i8 gukini.f
ifort: command line remark #10148: option '-tp' not supported
fortcom: Error: gukini.f, line 1034: This name does not have a type, and must have an explicit type. [IPT]
IPT=0
------^
fortcom: Error: gukini.f, line 1035: This name does not have a type, and must have an explicit type.
DO I=1,NATOM
---------^
fortcom: Error: gukini.f, line 1035: An INTEGER or REAL data type is required in this context.
DO I=1,NATOM
---------^
fortcom: Error: gukini.f, line 1100: An INTEGER or REAL data type is required in this context.
DO I=1,NATOM
------------^
fortcom: Error: gukini.f, line 1125: This name does not have a type, and must have an explicit type. [XI]
write(6,*)'qewaldp',x(1),x(2),x(3),heap(XI),heap(XI+1),
-------------------------------------------------^
fortcom: Error: gukini.f, line 1128: This name does not have a type, and must have an explicit type. [YI]
CALL QEWALDP(NATOM,heap(XI),heap(YI),heap(ZI),.FALSE.)
------------------------------------------^
fortcom: Error: gukini.f, line 1128: This name does not have a type, and must have an explicit type. [ZI]
CALL QEWALDP(NATOM,heap(XI),heap(YI),heap(ZI),.FALSE.)
---------------------------------------------------^
fortcom: Error: gukini.f, line 1133: An INTEGER or REAL data type is required in this context.
DO I=1,NATOM
------------^
fortcom: Error: gukini.f, line 3563: This name does not have a type, and must have an explicit type. [XI]
XI = ALLHP(IREAL8(NATOM),'gukini.src','GAMNBALL','XI')
------^
fortcom: Error: gukini.f, line 3564: This name does not have a type, and must have an explicit type. [YI]
YI = ALLHP(IREAL8(NATOM),'gukini.src','GAMNBALL','YI')
------^
fortcom: Error: gukini.f, line 3565: This name does not have a type, and must have an explicit type. [ZI]
ZI = ALLHP(IREAL8(NATOM),'gukini.src','GAMNBALL','ZI')
------^
fortcom: Error: gukini.f, line 3583: This name does not have a type, and must have an explicit type. [IQMGPE]
* igmsel,heap(iqmgpe(1)),heap(jqmgpe(1)),
-------------------------------^
fortcom: Error: gukini.f, line 3583: This name does not have a type, and must have an explicit type. [JQMGPE]
* igmsel,heap(iqmgpe(1)),heap(jqmgpe(1)),
-----------------------------------------------^
fortcom: Error: gukini.f, line 4615: This name does not have a type, and must have an explicit type. [XI]
CALL FREHP(XI,IREAL8(NATOM),'gukini.src','GAMNBFRE','XI')
-----------------^
fortcom: Error: gukini.f, line 4616: This name does not have a type, and must have an explicit type. [YI]
CALL FREHP(YI,IREAL8(NATOM),'gukini.src','GAMNBFRE','YI')
-----------------^
fortcom: Error: gukini.f, line 4617: This name does not have a type, and must have an explicit type. [ZI]
CALL FREHP(ZI,IREAL8(NATOM),'gukini.src','GAMNBFRE','ZI')
-----------------^
fortcom: Error: gukini.f, line 5265: This name does not have a type, and must have an explicit type. [XI]
write(6,*)'qewaldp',x(1),x(2),x(3),HEAP(XI),HEAP(XI+1),
-------------------------------------------------^
fortcom: Error: gukini.f, line 5267: This name does not have a type, and must have an explicit type. [YI]
CALL QEWALDP(NATOM,HEAP(XI),HEAP(YI),HEAP(ZI),.FALSE.)
------------------------------------------^
fortcom: Error: gukini.f, line 5267: This name does not have a type, and must have an explicit type. [ZI]
CALL QEWALDP(NATOM,HEAP(XI),HEAP(YI),HEAP(ZI),.FALSE.)
---------------------------------------------------^
fortcom: Error: gukini.f, line 6273: This name does not have a type, and must have an explicit type. [XI]
write(6,*)'qewaldp T',x(1),x(2),x(3),HEAP(XI),HEAP(XI+1),
------------------------------------------------^
fortcom: Error: gukini.f, line 6276: This name does not have a type, and must have an explicit type. [YI]
CALL QEWALDP(NATOM,HEAP(XI),HEAP(YI),HEAP(ZI),.TRUE.)
---------------------------------------^
fortcom: Error: gukini.f, line 6276: This name does not have a type, and must have an explicit type. [ZI]
CALL QEWALDP(NATOM,HEAP(XI),HEAP(YI),HEAP(ZI),.TRUE.)
------------------------------------------------^
compilation aborted for gukini.f (code 1)
make: *** [/home/liova/second/lib/gnu/gukint.a(gukini.o)] Error 1


CHARMM c34a2,
GAMESS release, dated March 24, 2007 R6
and latest patches by Milan have been used.
Multiprocessor support has not been installed.

Any suggestions what is the solution to this problem?
Thank you.

Last edited by liova; 02/20/08 07:59 PM.
Re: CHARMM/GAMESS installation problem
liova #17121 03/14/08 03:31 PM
Joined: Nov 2003
Posts: 36
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Posts: 36
I'm having the same problem right now. Have you made any progress in the past month?

First off, according to the Changelogs, you need c35 in combination with the 24 March 2007 version of GAMESS.

If I keep the original gukint.src file with c35a1, rather than overwriting with the one in Milan's patches, gfortran will compile it. Linking everything at the end to complete the CHARMM executable is a different story, though. I get the same linking error messages regarding ddi.o that I observed while compiling GAMESS alone with an improperly compiled ddi.src (gamess/ddi/compddi).


Joshua Ward Graduate Student Purdue University Department of Medicinal Chemistry and Pharmacology

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