Molpro installation problem on Linux

Fri Nov 16 09:12:22 GMT 2001

Yes, that's probably right. The linux configuration in 2000.1 is
broken for some recent versions of g77, and you don't quite get the
correct compiler options. You should follow Jacek's suggestion and try
to make again.
Peter
At Fri, 16 Nov 2001 09:13:26 +0100 (CET),
Jacek Klos wrote:
> 
> 
> Hi,
> try if it works in your CONFIG file:
> FC="g77 -malign-double -fno-second-underscore -fno-globals -Wno-globals 
> -w"
> F90="g77 -malign-double -fno-second-underscore -fno-globals -Wno-globals 
> -w"
> # compiler command to be used only when linking molpro.exe .. eg mpxlf on 
> IBM SP
> LINKFC="g77 -malign-double -fno-second-underscore -fno-globals 
> -Wno-globals -w" 
> 
> try to add those '-fno-globals' and '-Wno-globals' options, because I see
> that your FC options  do not contain them.
> 
> Jacek Klos
> 
> On Fri, 16 Nov 2001, Jyh-Shyong Ho wrote:
> 
> > 
> > Hi,
> > 
> > I am installing Molpro2000.1 on my dual Athlon PC with RedHat 7.2,
> > however, the final link step failed, I suspect that something is missing
> > on
> > my system.  If anyone knows how to fix it, please help and inform me
> > how to fix it.
> > 
> > Best Regards
> > 
> > Jyh-Shyong Ho, PhD.
> > Research Scientist
> > National Center for High-Performance Computing
> > Hsinchu, Taiwan, ROC
> > 
> > 
> > Here is the part of the messages in the installation log file:
> > 
> > ...
> > link date: 16 11¤ë 2001 09:54:53 ; version: 2000.1
> > Installed patches: alphaconf2 casvb1 citation citrdm configure cray
> > cray2 cray2_direct3 crayf902 craysv1 dft_opt doc2 doc3 doc4 dtraffix
> > fujitsu fujitsunew2 getmachine1 intface licenser-dec2 masses4 mckinley
> > mrci_natorb mudet mxs nufcpu openmp optconical parse3 sun1 table
> > /package/molpro/molpro2k.1/src
> > Modules: direct doc local
> > /package/molpro/molpro2k.1/src
> > molver.f: compiling ... done
> > linking /package/molpro/molpro2k.1/bin/molpro.exe
> > link failed
> > g77 -malign-double -fno-second-underscore -w -O3 -o
> > /package/molpro/molpro2k.1/bin/molpro.exe molver.o molpro.o
> > -L/package/molpro/molpro2k.1/lib -lmolpro -lgks0 -L/usr/lib -lblas
> > /package/molpro/molpro2k.1/lib/libmolpro.a(driver.o): In function
> > `leit_':
> > driver.o(.text+0x46c1): undefined reference to `opt_'
> > driver.o(.text+0x46f2): undefined reference to `optgeo_'
> > driver.o(.text+0x470e): undefined reference to `frequencies_'
> > driver.o(.text+0x48fe): undefined reference to `min1d_'
> > driver.o(.text+0x49c6): undefined reference to `molinp_cvb_'
> > driver.o(.text+0x49db): undefined reference to `molmn_cvb_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(muwvfn.o): In function
> > `wvfn_':
> > muwvfn.o(.text+0x57c): undefined reference to `hesini_mi_'
> > muwvfn.o(.text+0xcb1): undefined reference to `update_mi_'
> > muwvfn.o(.text+0x1466): undefined reference to `molmn_cvb_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(dfock.o): In function
> > `d1fock_':
> > dfock.o(.text+0x5f6): undefined reference to `ints_dfck1_'
> > dfock.o(.text+0x644): undefined reference to `ints_dfck2_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(dkext.o): In function
> > `dkext1_':
> > dkext.o(.text+0x1902): undefined reference to `integral_copy_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(dkext.o): In function
> > `dkext1m_':
> > dkext.o(.text+0x23a8): undefined reference to `integral_copy_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(dkext.o): In function
> > `dkext3_':
> > dkext.o(.text+0x541b): undefined reference to `integral_copy_'
> > dkext.o(.text+0x5664): undefined reference to `integral_copy_'
> > dkext.o(.text+0x58a9): undefined reference to `integral_copy_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(dkext.o)(.text+0x6b13): more
> > undefined references to `integral_copy_' follow
> > /package/molpro/molpro2k.1/lib/libmolpro.a(dkint.o): In function
> > `dkint_':
> > dkint.o(.text+0x3c4): undefined reference to `clssew_dtraf_'
> > dkint.o(.text+0xdbb): undefined reference to `permcm_'
> > dkint.o(.text+0x13ef): undefined reference to `dtraf_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(dmp2_driv.o): In function
> > `dmp2_driv_':
> > dmp2_driv.o(.text+0x242): undefined reference to `clssew_dtraf_'
> > dmp2_driv.o(.text+0x337): undefined reference to `dmp2_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(drv2el_dfock.o): In function
> > `drv2el_dfock_':
> > drv2el_dfock.o(.text+0x113): undefined reference to `d1ind_cpfck_'
> > drv2el_dfock.o(.text+0x1cd): undefined reference to `maxdensshl_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(ccdomain.o): In function
> > `cidomain_':
> > ccdomain.o(.text+0xc2): undefined reference to `clssew_dtraf_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(ccsd_loc.o): In function
> > `ccsd_loc_':
> > ccsd_loc.o(.text+0x3b59): undefined reference to `ini3occ_loc_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(transform.o): In function
> > `make_jkoper_':
> > transform.o(.text+0x16d3): undefined reference to `clssew_dtraf_'
> > transform.o(.text+0x175b): undefined reference to `permcm_'
> > transform.o(.text+0x1bfe): undefined reference to `dtraf_'
> > transform.o(.text+0x1ecb): undefined reference to `dtraf_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(transform.o): In function
> > `reservjk_':
> > transform.o(.text+0x3d09): undefined reference to `ini3occ_loc_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(transform.o): In function
> > `savejk_loc_':
> > transform.o(.text+0x7be9): undefined reference to `ini3occ_loc_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(transform.o): In function
> > `restartjk_loc_':
> > transform.o(.text+0x7ff2): undefined reference to `ini3occ_loc_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(muaug.o): In function
> > `sigmam_':
> > muaug.o(.text+0x17b7): undefined reference to `vecsigm1_mi_'
> > muaug.o(.text+0x18d5): undefined reference to `vecsigm2_mi_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(muinp1.o): In function
> > `mcstar_':
> > muinp1.o(.text+0x5d8b): undefined reference to `molinp_cvb_'
> > muinp1.o(.text+0x6342): undefined reference to `perfloc_cvb_'
> > muinp1.o(.text+0x71c3): undefined reference to `perfloc_cvb_'
> > muinp1.o(.text+0x79bc): undefined reference to `casdmp_cvb_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(muint1.o): In function
> > `optint_':
> > muint1.o(.text+0x4aa): undefined reference to `molmn_cvb_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(drv2el_compress.o): In
> > function `drv2el_cmpr_':
> > drv2el_compress.o(.text+0x544): undefined reference to `integral_copy_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(dkexts.o): In function
> > `dkext1s_':
> > dkexts.o(.text+0x21fc): undefined reference to `integral_copy_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(dkexts.o): In function
> > `dkext1ms_':
> > dkexts.o(.text+0x32a2): undefined reference to `integral_copy_'
> > /package/molpro/molpro2k.1/lib/libmolpro.a(hess_cpmcscf.o): In function
> > `save_hessmc_':
> > hess_cpmcscf.o(.text+0x1564): undefined reference to `save_hess_'
> > collect2: ld returned 1 exit status
> > make: *** [bin/molpro.exe] Error 1
> > 
> > 
> 
> -- 
> Jacek A. Klos
> ---------------------------------
> Quantum Chemistry Laboratory     |
> Department of Chemistry          |
> University of Warsaw             |
> Pasteura 1 Street                |
> 02-093 Warsaw                    |
> Poland                           |
> (+4822)8220211 ext. 213          |
> e-mail: jakl at tiger.chem.uw.edu.pl|
> ---------------------------------

-- 
Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK
WWW http://www.tc.bham.ac.uk/~peterk/