Molpro installation problem on Linux

[Jacek Klos]

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|
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