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I got a FATAL ERROR when I compile COMPALL #49

Open hrmoncada opened 3 years ago

hrmoncada commented 3 years ago

======================== cchem ============================== Wed May 19 19:27:01 EDT 2021 Activating /autofs/nccs-svm1_home1/hmoncada/repos_GAMESS/GAMESS/gamess_dev_test_1/source/cchem.src to create cchem.f for target ibm64... gfortran -c -fdefault-integer-8 -g -O2 -DHAVE_CCHEM -w -fno-aggressive-loop-optimizations -funconstrained-commons -Werror=uninitialized -Werror=align-commons -Wtabs cchem.F cchem.F:125:9:

   USE camdft, ONLY: camflag
     1

Fatal Error: Can't open module file 'camdft.mod' for reading at (1): No such file or directory compilation terminated. unset echo Wed May 19 19:27:01 EDT 2021 0.489u 0.154s 0:00.71 88.7% 0+0k 256+1024io 0pf+0w ======================== ga ==============================

Currently Loaded Modules: 1) hsi/5.0.2.p5 7) cuda/10.1.243 13) nsight-compute/2021.1.0 2) xalt/1.2.1 8) python/3.6.6-anaconda3-5.3.0 14) hdf5/1.10.4 3) lsf-tools/2.0 9) spectrum-mpi/10.3.1.2-20200121 15) cmake/3.18.2 4) darshan-runtime/3.1.7 10) essl/6.2.0-20190419 16) git/2.20.1 5) DefApps 11) fftw/3.3.8 6) gcc/6.4.0 12) boost/1.66.0

Compilation configuration for GAMESS

Generated on login4

Generated at Wed May 19 17:58:49 EDT 2021

GAMESS Paths

setenv GMS_PATH /autofs/nccs-svm1_home1/hmoncada/repos_GAMESS/GAMESS/gamess_dev_test_1 setenv GMS_BUILD_DIR /autofs/nccs-svm1_home1/hmoncada/repos_GAMESS/GAMESS/gamess_dev_test_1

Machine Type

setenv GMS_TARGET ibm64 setenv GMS_HPC_SYSTEM_TARGET summit

FORTRAN Compiler Setup

setenv GMS_FORTRAN gfortran setenv GMS_GFORTRAN_VERNO 6.4 setenv GMS_XL_PATH /sw/summit/xl/16.1.1-5

Mathematical Library Setup

setenv GMS_MATHLIB essl setenv GMS_MATHLIB_PATH /sw/summit/essl/6.2.0-20190419/essl/6.2

parallel message passing model setup

setenv GMS_DDI_COMM mpi setenv GMS_MPI_LIB spectrum setenv GMS_MPI_PATH /autofs/nccs-svm1_sw/summit/.swci/1-compute/opt/spack/20180914/linux-rhel7-ppc64le/gcc-6.4.0/spectrum-mpi-10.3.1.2-20200121-awz2q5brde7wgdqqw4ugalrkukeub4eb

Michigan State University Coupled Cluster

setenv GMS_MSUCC false

LIBCCHEM CPU/GPU Code Interface

setenv GMS_LIBCCHEM true setenv GMS_LIBCCHEM_GPU_SUPPORT true setenv GMS_CCHEM_HF false setenv GMS_CCHEM_MP2 false setenv GMS_CCHEM_RI false setenv GMS_CCHEM_CC false setenv GMS_HDF5_PATH /autofs/nccs-svm1_sw/summit/.swci/1-compute/opt/spack/20180914/linux-rhel7-ppc64le/gcc-6.4.0/hdf5-1.10.4-qj7qoumocmjj2xkwbwotazo22sugeq5o setenv GMS_CUDA_BOARD volta setenv GMS_CUDA_PATH /sw/summit/cuda/10.1.243 setenv GMS_LIBCCHEM_LIBINT false setenv GMS_LIBCCHEM_LIBS -ldl setenv GMS_EIGEN_PATH /ccs/home/hmoncada/summit_tools/eigen/build/include/eigen3 setenv GMS_BOOST_PATH /autofs/nccs-svm1_sw/summit/.swci/1-compute/opt/spack/20180914/linux-rhel7-ppc64le/gcc-6.4.0/boost-1.66.0-l6qu5nrynyuksm4ex7gswb6rsvvhsj42 setenv GMS_GA_PATH /ccs/home/hmoncada/summit_tools/ga/build

Intel Xeon Phi Build: none/knc/knl

setenv GMS_PHI none

Shared Memory Type: sysv/posix

setenv GMS_SHMTYPE sysv

GAMESS OpenMP support: true/false

setenv GMS_OPENMP false

GAMESS LibXC library: true/false

setenv GMS_LIBXC false

####################################################

Added any additional environmental variables or

module loads below if needed.

####################################################

Capture floating-point exceptions

setenv GMS_FPE_FLAGS ''

foxtran commented 3 years ago

Thank you for finding this!

I hope you can point out what I am doing wrong

You do all correctly. The problem is with compall script.

For you, the fix should be the following. Run these commands and, then, ./compall:

./comp mx_limits
./comp modules_dft

And it should work.

BTW, modern way to compile GAMESS (without LibCChem, with LibCChem it should work, but I did not test it ever) is:

make ddi
make modules
make -j`nproc`
hrmoncada commented 3 years ago

Thank you, your suggestions fix ./compall, But I got another after compile ./lked

Linker messages (if any) follow... dgeev.o dgesvd.o zheev.o nebpathlib.o gfortran -o /autofs/nccs-svm1_home1/hmoncada/repos_GAMESS/GAMESS/gamess_dev_test_1/gamess.00.x -I/autofs/nccs-svm1_home1/hmoncada/repos_GAMESS/GAMESS/gamess_dev_test_1/object gamess.o unport.o dgeev.o dgesvd.o zheev.o nebpathlib.o aldeci.o algnci.o basccn.o basecp.o basext.o basg3l.o bashuz.o bashz2.o baskar.o basminix.o basn21.o basn31.o baspcn.o basg3x.o bassto.o casino.o ccaux.o ccddi.o ccqaux.o ccquad.o ccsdt.o ceeis.o cepa.o cnglob.o chgpen.o cimf.o ciminf.o cimi.o cimlib.o cimsub.o cisgrd.o comp.o cosmo.o cosprt.o cphf.o cpmchf.o cprohf.o cpuhf.o dccc.o dcgrd.o dcgues.o dcint2.o dclib.o dcmp2.o dcscf.o dctran.o ddilib.o delocl.o demrpt.o dft.o dftaux.o dftbfo.o dftbgr.o dftbhs.o dftblb.o dftbsk.o dftbtd.o dftbx.o dftdis.o dftfun.o dftgrd.o dftint.o dftxca.o dftxcb.o dftxcc.o dftxcd.o dftxce.o dftxcf.o dftxcg.o diab.o dmulti.o drc.o eaipcc.o ecp.o ecpder.o ecplib.o ecppot.o efpmodule.o efchtr.o efdrvr.o efelec.o efgrd2.o efgrda.o efgrdb.o efgrdc.o efinp.o efinta.o efintb.o efmo.o efmograd.o efmograd_es.o efmograd_exrep.o efmograd_disp.o efmograd_pol.o efpaul.o efpcm.o efpcov.o efpfmo.o eftei.o eftei_genr70.o eftei_genr03.o eftei_eric.o eigen.o elglib.o elgloc.o elgscf.o eomcc.o ewald.o excorr.o ffield.o fmo.o fmoafo.o fmocp.o fmoesd.o fmogrd.o fmoh1a.o fmoh2a.o fmoh2b.o fmoh2c.o fmohss.o fmoint.o fmoio.o fmolib.o fmomm.o fmopbc.o fmoprp.o frfmt.o fsodci.o g3.o globop.o gmcpt.o gradex.o guess.o grd1.o grd2a.o grd2b.o grd2c.o gugdga.o gugdgb.o gugdm.o gugdm2.o gugdrt.o gugem.o gugsrt.o gvb.o hess.o hss1a.o hss1b.o hss1c.o hss2a.o hss2b.o hss2c.o inputa.o inputb.o inputc.o int1.o int2a.o int2b.o int2c.o int2d.o int2f.o int2g.o int2r.o int2s.o iolib.o ivocas.o lagran.o local.o locatd.o loccd.o locpol.o locsvd.o lrd.o lut.o modmcpdft.o mcpdft.o mcpgrd.o mcpinp.o mcpint.o mcpl10.o mcpl20.o mcpl30.o mcpl40.o mcpl50.o mcpl60.o mcpl70.o mcpl80.o mccas.o mcjac.o mcqdpt.o mcqdwt.o mcqud.o mcscf.o mctwo.o mdefp.o mexing.o mltfmo.o mm23.o modmnfun.o morokm.o mnsol.o mp2.o mp2ddi.o mp2grd.o mp2gr2.o mp2ims.o mod_sformas.o mpcdat.o mpcdatpm6.o mpcgrd.o mpchbond.o mpcint.o mpcmol.o mpcmsc.o mpcpcm.o mthlib.o nameio.o nebpath.o nmr.o optcix.o ordint.o ormas1.o ormpt2.o parley.o pcm.o pcmcav.o pcmcv2.o pcmder.o pcmdis.o pcmhss.o pcmief.o pcmpol.o pcmvch.o prpamm.o prpel.o prplib.o prppop.o qeigen.o qfmm.o qmfm.o qrel.o quanpoa.o quanpob.o quanpoc.o quanpod.o quanpoe.o quanpof.o raman.o reorg.o rhfuhf.o ricab.o riint.o rimp2.o rimp2omp.o rimp2grd.o rmd.o rmddat.o rmdgen.o rmdwrk.o rmdrun.o roeom.o rohfcc.o rxncrd.o ryspol.o scflib.o scfmi.o scrf.o secor.o sfdft.o sfgrad.o sobrt.o soffac.o solib.o sozeff.o statpt.o hrmrst.o surf.o svpchg.o svpinp.o svpleb.o symhi.o symorb.o symslc.o tddft.o tddefp.o tddfun.o tddfxc.o tddgrd.o tddint.o tddnlr.o tddxca.o tddxcc.o tddxcd_m05.o tddxcd_m06.o tddxcd_m08.o tddxcd_pkzb.o tddxcd_revtpss.o tddxcd_tpss.o tddxcd_vs98.o tddxce.o tdhf.o tdx.o tdxio.o tdxitr.o tdxni.o tdxprp.o trans.o trfdm2.o trnstn.o trudge.o umpddi.o utddft.o utdgrd.o vibanl.o vscf.o vvos.o zapddi.o zmatrx.o mod_nosp_basis.o mod_grid_storage.o mod_dft_partfunc.o mod_dft_molgrid.o mod_dft_fuzzycell.o mod_dft_gridint.o constants.o gausshermite.o modules_dft.o fcidump.o stubcc3.o libxc_empty.o qmmm.o vbdum.o neostb.o nbostb.o cchem.o -L/autofs/nccs-svm1_home1/hmoncada/repos_GAMESS/GAMESS/gamess_dev_test_1/libcchem/lib -lcchem -lrysq -L/sw/summit/cuda/10.1.243/lib64 -lcudart -lcublas -lcudadevrt -L/autofs/nccs-svm1_sw/summit/.swci/1-compute/opt/spack/20180914/linux-rhel7-ppc64le/gcc-6.4.0/boost-1.66.0-l6qu5nrynyuksm4ex7gswb6rsvvhsj42/lib -lboost_thread -lboost_system -L/autofs/nccs-svm1_sw/summit/.swci/1-compute/opt/spack/20180914/linux-rhel7-ppc64le/gcc-6.4.0/hdf5-1.10.4-qj7qoumocmjj2xkwbwotazo22sugeq5o/lib -lhdf5 -lz -lstdc++ -lgomp -lpthread -ldl -lrt prec.o params.o mx_limits.o mpqcst.o -L/sw/summit/essl/6.2.0-20190419/essl/6.2/lib64 -lessl6464 -L/sw/summit/xl/16.1.1-5/xlf/16.1.1/lib/ -lxlf90_r -lxlfmath -L/sw/summit/essl/6.2.0-20190419/essl/6.2/lib64 -lessl6464 -L/sw/summit/xl/16.1.1-5/xlf/16.1.1/lib/ -lxlf90_r -lxlfmath ga.o -L/ccs/home/hmoncada/summit_tools/ga/build/lib -lga -larmci -L/autofs/nccs-svm1_sw/summit/.swci/1-compute/opt/spack/20180914/linux-rhel7-ppc64le/gcc-6.4.0/spectrum-mpi-10.3.1.2-20200121-awz2q5brde7wgdqqw4ugalrkukeub4eb/lib -L/usr/lib -L/usr/lib64 -lmpiprofilesupport -lmpi_ibm_mpifh -lmpi_ibm -libverbs /usr/bin/ld: cannot find -lcchem /usr/bin/ld: cannot find -lrysq collect2: error: ld returned 1 exit status set rc=1 unset echo

Unfortunately, there was an error while linking GAMESS. 0.847u 0.228s 0:01.47 72.1% 0+0k 0+5504io 0pf+0w

GMS_PATH = /autofs/nccs-svm1_home1/hmoncada/repos_GAMESS/GAMESS/gamess_dev_test_1 GMS_VERSION = 00 GMS_BUILD_PATH = $(GMS_PATH) GMS_OPENMP = false GMS_MSUCC = false GMS_LIBXC = false GMS_CC = gcc GMS_FC = gfortran include $(GMS_PATH)/Makefile.in

saromleang commented 3 years ago

you need to first build libcchem

hrmoncada commented 3 years ago

aaa.readme.1st said that I need to compile

./build-cchem >& build-cchem.log &

but there is not a file here call it build-cchem

LIBCCHEM_CMAKE.md said to use cmake

  1. mkdir build; cd build
  2. cmake (variables) ../
  3. make && make install

So WHY build-cchem did not get build after I run ./config and created install.info???

saromleang commented 3 years ago

your attempt to build libbchem was unsuccessful if you have linking errors associated with libcchem libraries.