[CPMD-list] Re: compile
Juerg Hutter
hutter at pci.unizh.ch
Thu Sep 12 13:34:12 CEST 2002
Hi
problem 1: variable I at line 82 in file util.f is not declared.
easy fix: add a line
INTEGER I
in that subroutine
problem 2: did you use the csize.F I sent you?
I have fixed this problem there.
problem 3: If you want to use the parallel code with MPI
you have to tell the compiler where to find
the MPI include file (mpif.h)
easy fix: copy it to the SOURCE directory or
add the appropriate compiler directive
Juerg
----------------------------------------------------------
Juerg Hutter Phone : ++41 1 635 4491
Physical Chemistry Institute FAX : ++41 1 635 6838
University of Zurich E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------
On 2002 xxx 2013, ÐÜÓñÃ÷ wrote:
> Dear Juerg
> Thanks for your help. I think you must hear from my last mail about the csize.F and my_para.F. Here I send you the compiler information when I compiled the cpmd-3.5.3, I think it should have some question on the util.F and util.f files. As I copy the two files from cpmd-3.5.2, the util.o can be generated, and the same information happened, just the compiler told me it can not find csize.o. hehe, as I told you the question in my last mail, when I copy the two .o files, and the question has been settled. I think you should right to patch the csize.F and use parallel lib to my_para.f. Would you please help me to settle it. Thanks.
>
> the information as followed
> Script started on Thu Sep 12 18:54:32 2002
> ]0;yuming at localhost:~/cpmd3.5.3/SOURCE[yuming at localhost SOURCE]$ make
> lf95 -c ./util.f -o ./util.o
> 2018-S: "./util.f", line 82: When IMPLICIT NONE is specified, I must be declared in a type declaration statement.
> Encountered 1 error, 0 warnings in file ./util.f.
> lf95 -c ./csize.f -o ./csize.o
> f95: Compilation abnormally ended due to SIGSEGV.
>
> Internal compiler error.
> Please forward the code to:
> Lahey Technical Support.
> 865 Tahoe Blvd.
> P. O. Box 6091
> Incline Village NV 89451
> Email: support at lahey.com
> lf95 -c ./my_para.f -o ./my_para.o
> 1431-S: "./my_para.f", line 18: Filename specified in INCLUDE line not available.
> 1431-S: "./my_para.f", line 41: Filename specified in INCLUDE line not available.
> 1431-S: "./my_para.f", line 115: Filename specified in INCLUDE line not available.
> 2018-S: "./my_para.f", line 119: When IMPLICIT NONE is specified, MPI_COMM_WORLD must be declared in a type declaration statement.
> 1431-S: "./my_para.f", line 137: Filename specified in INCLUDE line not available.
> 2018-S: "./my_para.f", line 140: When IMPLICIT NONE is specified, MPI_COMM_WORLD must be declared in a type declaration statement.
> 1431-S: "./my_para.f", line 174: Filename specified in INCLUDE line not available.
> 2018-S: "./my_para.f", line 178: When IMPLICIT NONE is specified, MPI_COMM_WORLD must be declared in a type declaration statement.
> 1431-S: "./my_para.f", line 192: Filename specified in INCLUDE line not available.
> 2018-S: "./my_para.f", line 194: When IMPLICIT NONE is specified, MPI_COMM_WORLD must be declared in a type declaration statement.
> 1431-S: "./my_para.f", line 209: Filename specified in INCLUDE line not available.
> 2018-S: "./my_para.f", line 217: When IMPLICIT NONE is specified, MPI_BYTE must be declared in a type declaration statement.
> 1431-S: "./my_para.f", line 270: Filename specified in INCLUDE line not available.
> 2018-S: "./my_para.f", line 278: When IMPLICIT NONE is specified, MPI_COMM_WORLD must be declared in a type declaration statement.
> 2018-S: "./my_para.f", line 278: When IMPLICIT NONE is specified, MPI_BYTE must be declared in a type declaration statement.
> 1431-S: "./my_para.f", line 297: Filename specified in INCLUDE line not available.
> 2018-S: "./my_para.f", line 299: When IMPLICIT NONE is specified, MPI_STATUS_SIZE must be declared in a type declaration statement.
> 2038-S: "./my_para.f", line 299: MPI_STATUS_SIZE cannot be specified in a specification expression.
> 2018-S: "./my_para.f", line 305: When IMPLICIT NONE is specified, MPI_COMM_WORLD must be declared in a type declaration statement.
> 2018-S: "./my_para.f", line 305: When IMPLICIT NONE is specified, MPI_BYTE must be declared in a type declaration statement.
> 1431-S: "./my_para.f", line 323: Filename specified in INCLUDE line not available.
> 2018-S: "./my_para.f", line 327: When IMPLICIT NONE is specified, MPI_BYTE must be declared in a type declaration statement.
> 1431-S: "./my_para.f", line 347: Filename specified in INCLUDE line not available.
> 2018-S: "./my_para.f", line 371: When IMPLICIT NONE is specified, MPI_BYTE must be declared in a type declaration statement.
> 1431-S: "./my_para.f", line 396: Filename specified in INCLUDE line not available.
> 2018-S: "./my_para.f", line 413: When IMPLICIT NONE is specified, MPI_SUM must be declared in a type declaration statement.
> 2018-S: "./my_para.f", line 413: When IMPLICIT NONE is specified, MPI_DOUBLE_PRECISION must be declared in a type declaration statement.
> 2018-S: "./my_para.f", line 418: When IMPLICIT NONE is specified, MPI_INTEGER must be declared in a type declaration statement.
> 2018-S: "./my_para.f", line 423: When IMPLICIT NONE is specified, MPI_MAX must be declared in a type declaration statement.
> 2018-S: "./my_para.f", line 429: When IMPLICIT NONE is specified, MPI_MIN must be declared in a type declaration statement.
> 2018-S: "./my_para.f", line 435: When IMPLICIT NONE is specified, MPI_PROD must be declared in a type declaration statement.
> 1431-S: "./my_para.f", line 463: Filename specified in INCLUDE line not available.
> 2018-S: "./my_para.f", line 465: When IMPLICIT NONE is specified, MPI_STATUS_SIZE must be declared in a type declaration statement.
> 2038-S: "./my_para.f", line 465: MPI_STATUS_SIZE cannot be specified in a specification expression.
> 2018-S: "./my_para.f", line 478: When IMPLICIT NONE is specified, MPI_BYTE must be declared in a type declaration statement.
> Encountered 35 errors, 0 warnings in file ./my_para.f.
> rm -f timetag.f
> /lib/cpp -P -C -traditional -D__Linux -D__NOINT8 -D__PGI -DLAPACK -DFFT_DEFAULT -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET ./timetag.F ./timetag.f
> lf95 -c ./timetag.f
> Encountered 0 errors, 0 warnings in file ./timetag.f.
> rm -f cpmd.x
> if [ "." != "." ]; then ln -s ./cpmd.x cpmd.x; fi
> lf95 -o ./cpmd.x timetag.o cpmd.o softex.o envir.o setcnst.o control.o control_def.o control_pri.o control_bcast.o control_test.o header.o inscan.o memory.o freem.o readsr.o timer.o ttimp.o timec.o stopgm.o util.o dftin.o sysin.o ratom.o recpnew.o ghermit.o detsp.o coninp.o prmem.o setsys.o genxc.o setsc.o numpw.o cry.o latgen.o recips.o functionals.o lsd_func.o rinit.o rinforce.o fftprp.o rggen.o formf.o rnlset.o ylmr.o glopar.o rnlin.o sort.o radin.o bessm.o ylmr2.o pbc.o ortho.o finalp.o forcep.o rhopri.o phfac.o wrener.o rrane.o ranp.o rinitwf.o mltfft.o wrgeo.o rnlsm1.o rnlsm2.o fft.o ffts.o fftsg.o forces.o lowdin.o rgs.o rgsvan.o atomwf.o atrho.o xcener.o graden.o gcener.o hesele.o noforce.o rhoofr.o vpsi.o nlforce.o rotate.o hnlmat.o ovlap.o dotp.o fnonloc.o gsize.o csize.o rscpot.o csmat.o ksmat.o vofrho.o vofrhoa.o vofrhob.o vofrhoh.o vofrhot.o initclust.o jacobi.o rnlrh.o rnlfor.o potfor.o ppener.o reigs.o geofile.o rpiiint.o eicalc.o testex.o densto.o proja.o atoms.o fitpack.o wv30.o rv30.o wr30wfn.o setbasis.o gfft.o fftchk.o nfunc.o gcxctbl.o rhoofr_c.o jacobi_c.o velocitinp.o setirec.o compress.o interp3d.o ptheory.o clinbcg.o elstpo.o exterp.o mulliken.o espchg.o atomc.o eextern.o interpt.o egointer.o fileopen.o scratch.o forcedr.o initrun.o ldos.o fnlalloc.o dqgalloc.o anneal.o ylmr3.o rnlsm.o vofrhos.o get_addr.o teststore.o loadse.o rnlsmd.o wfnio.o density_functionals.o wfopts.o rwfopt.o updwf.o odiis.o pcgrad.o gmopts.o rgmopt.o fstart.o struc.o empfor.o puttau.o constr.o rrfo.o rbfgs.o rgdiis.o sdion.o hessin.o hessout.o hessup.o dum2.o detdof.o cnstfc.o fixcom.o cnstpr.o moverho.o elf.o lsd_elf.o mdpt.o mdmain.o dynit.o shake.o rattle.o resetac.o dispp.o nosalloc.o noseinit.o nospinit.o noseng.o nosepa.o noseup.o enosmove.o pnosmove.o ekinpp.o freqs.o printave.o printp.o rekine.o rinvel.o rscvp.o rscve.o deort.o quenbo.o velupa.o velupi.o posupa.o posupi.o rortog.o rortv.o crotwf.o noscinit.o prpcnosmove.o prpcmove.o prpnosmove.o prcnosmove.o ddipo.o opeigr.o sample.o sd_wannier.o wannier
n.o mdshop.o davidson.o ksdiag.o vgsortho.o hpsi.o spsi.o gsortho.o rhov1.o secdpt.o secder.o sdlinres.o sd_ii.o sd_loc2.o sd_nl2.o rnlsm_2d.o nl_res.o sd_loc.o sd_nl.o rho1ofr.o v1ofrho1.o lr_force.o opt_lr.o lr_upd.o dd_xc.o eind_ii.o eind_loc.o eind_nl.o lr_in.o lr_xcpot.o lr_ortho.o lr_pcg.o canon.o proppt.o prowfn.o dipo.o lodipo.o exdipo.o cmaos.o difrho.o conduct.o polarise.o calc_pij.o localize.o jrotation.o orbhard.o ohfd.o ohlr.o specpt.o td_dav.o td_nhdav.o lr_diag.o vhk.o gettrans.o rho1pri.o rw_linres.o td_force.o tdnlfor.o td_pcg.o orbrot.o vtd2.o stcop.o readvan.o aainit.o vdbinit.o rhov.o qvan1.o qvan2.o newd.o rnlfl.o augchg.o readvdb.o nlccset.o copot.o corec.o cofor.o nlccstr.o startpa.o loadpa.o sumfnl.o glosum.o summat.o my_para.o glomax.o glomin.o groups.o hipin.o hip.o mtin.o stress.o vlocst.o htrstr.o xcstr.o drhov.o nlsl.o nlsm1_s.o dqvan2.o dylmr.o ffsum.o qrada_s.o totstr.o putbet.o ranc.o newcell.o sdcell.o prpt.o prcpmd.o npt_md.o symmetry.o chksym.o symtrz.o multtb.o molsym.o lsfbtr.o friesner.o friesner_c.o ehpsi.o rrandd.o updrho.o anderson.o adjmu.o forces_diag.o mddiag.o extrap.o bogol.o calc_alm.o vbeta.o rhodiis.o rwswap.o frsblk.o frsblk_c.o mixing_r.o mixing_g.o broyden.o enbandpri.o rkpnt.o k290.o k290_2.o kpclean.o pi_cntl.o pi_init.o pi_mdpt.o pi_wf.o pi_md.o pi_diag.o rreadf.o repgen.o fharm.o global.o stagetrans.o pinmtrans.o getfu.o getfnm.o getgyr.o getcor.o prtgyr.o evirial.o wr_temps.o cl_init.o mdclas.o readff.o clas_force.o h0psi1_p.o v1ofrho_p.o fnonloc_p.o do_gga_p.o mddiag-interaction_p.o gndstate_p.o legendre_p.o interaction_p.o rotate_my_wannier_p.o BYLM_p.o hess_eta_p.o inr_dr.o lanc_phon_p.o dmudn_p.o hesele_p.o do_perturbation_p.o pcgrad_p.o rnlsm_p.o vpsi_p.o perturbation_p.o eigensystem_p.o phonons_p.o rwfopt_p.o d_mat_p.o updwf_p.o forces_p.o rhoofr_p.o raman_p.o opeigr_p.o nmr_p.o nmr_util_p.o nmr_chi_p.o nmr_shift_p.o nmr_current_p.o nmr_para_p.o hardness_p.o respin_p.o response_p.o kdp_diag.o kdp_prep.o kdp_rho.o kdp_stre
_init.o mm_dim.o mm_qmmm_forcedr.o mm_mdmain.o mm_coninp.o mm_cpmd_add_MM_forces_f77.o mm_cpmd_esp_charges_f77.o mm_cpmd_ext_pot_f77.o sysdepend.o shmemory.o -L/usr/local/lf9560/lib -llapackmt -lblasmt -lfst --parallel -L. -lmm
> ERROR -- Could not find specified object file util.o.
> make: *** [cpmd.x] Error 4
> ]0;yuming at localhost:~/cpmd3.5.3/SOURCE[yuming at localhost SOURCE]$ emacst xit
>
> Script done on Thu Sep 12 18:54:39 2002
>
>
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