[molpro-user] ARMCI test errors after compiling with GA/MPICH2, gfortran, ATLAS on Ubuntu 11.04

Fri Jun 10 13:46:13 BST 2011

Greg,

I can now only think the problems relate to the MPICH2 binaries or GA 
install. I have made an updated Molpro tarball, molpro.2010.1.22.tar.gz. 
Please can you build atlas without the lapack routines, i.e.:

# build ATLAS and install in /opt/atlas/3.8.4
mkdir -p /tmp/ATLAS/build
tar -C /tmp/ATLAS -xjf ~/atlas3.8.4.tar.bz2
cd /tmp/ATLAS/build
/tmp/ATLAS/ATLAS/configure --prefix=/opt/atlas/3.8.4 -Si cputhrchk 0 -C 
if `which gfortran` -F if '-O3 -m64 -fdefault-integer-8'
sed -i -e 's/F77_INTEGER=long/F77_INTEGER="long long"/' Make.inc
make
make check
make ptcheck
sudo make install

and then for Molpro, use the auto-build options which will build MPICH2 
from scratch and automatically build GA. Also, with this tarball the 
extra lapack routines are all automatically compiled within Molpro if 
ATLAS is detected.

tar -xzf ~/molpro.2010.1.22.tar.gz
cd Molpro
./configure -batch -gcc -gfortran -mpp -auto-ga-tcgmsg-mpich2 -instroot 
/usr/local/molpro2010.1 -blaspath /opt/atlas/3.8.4/lib

For me, this gave a working build. I haven't run all of the testjobs, 
but at least the first few of the ones where you saw problems, and they 
worked here.

There is one disadvantage to the above way of building, 'make install' 
will not then work for Molpro. This is because the MPICH2 install can 
not simply be copied since some of the install directories are 
hard-coded into the executable. We have a bug open to fix this 
eventually. The configure script does print out exactly how it is 
building MPICH2 and GA, so if everything works you can simply build the 
packages as per-configure, but change the install directory to some 
global location, eg. /opt or /usr/local and then build Molpro pointing 
to these installs instead.

Best wishes,

Andy

On 09/06/11 17:10, Gregory Magoon wrote:
> Good suggestion, Andy. Unfortunately it doesn't seem to help. Below are my
> updated notes and the test output. Note that I still ended up making
> links to
> the ATLAS libraries in my /usr/lib64 directory, as the GA tests were
> failing
> due to not being able to find the .so atlas libraries when I tried the
> suggested approach (probably due to the directory not being in my $PATH?).
>
> Greg
>
> Notes:
> #get dependencies
>
> sudo apt-get install mpich2
> sudo apt-get install curl
> sudo apt-get install gfortran
> sudo apt-get install zlib1g-dev
> sudo apt-get install libcr-dev
>
> #disable CPU throttling (http://ubuntuforums.org/showthread.php?t=611084)
> sudo /usr/bin/cpufreq-selector -g performance
>
> #compile LAPACK (cf section 8 of ATLAS install guide:
> http://math-atlas.sourceforge.net/atlas_install/atlas_install.html#SECTION00090000000000000000
>
> )
> (in lapack directory)
> cp /INSTALL/make.gfortran.inc make.inc
> #edit make.inc to have the following:
> FORTRAN = /usr/bin/gfortran
> OPTS = -O3 -m64 -fdefault-integer-8 -fPIC -m64
> DRVOPTS = $(OPTS)
> NOOPT = -O0 -m64 -fdefault-integer-8 -fPIC -m64
> LOADER = /usr/bin/gfortran
> LOADOPTS = $(OPTS)
> TIMER = INT_ETIME
>
> make lib
>
>
> #from atlas build directory:
> #build8 directory:
> ../configure -Si cputhrchk 0 -C if `which gfortran` -F if '-O3 -m64
> -fdefault-integer-8' -D c -DWALL -Fa alg -fPIC -Si archdef 0
> --prefix=/opt/ATLAS3.8.4
> --with-netlib-lapack=/home/user/lapack-3.3.1/lapack_LINUX.a
> sed -i -e 's/F77_INTEGER=long/F77_INTEGER="long long"/' Make.inc
> make
> cd (build8)/lib; make shared; make ptshared
> make check; make ptcheck
> make time
> sudo make install
> #manually copy dynamic libraries
> sudo cp lib/*.so /opt/ATLAS3.8.4/lib/
> sudo chmod 0644 /opt/ATLAS3.8.4/lib/*.so
>
> (remove existing lapack, blas library packages not needed: sudo apt-get
> remove)
>
> #point to the atlas libraries
> cd /usr/lib64
> sudo ln -s /opt/ATLAS3.8.4/lib/liblapack.a liblapack.a
> sudo ln -s /opt/ATLAS3.8.4/lib/liblapack.so liblapack.so
> sudo ln -s /opt/ATLAS3.8.4/lib/libcblas.a libcblas.a
> sudo ln -s /opt/ATLAS3.8.4/lib/libcblas.so libcblas.so
> sudo ln -s /opt/ATLAS3.8.4/lib/libf77blas.a libf77blas.a
> sudo ln -s /opt/ATLAS3.8.4/lib/libf77blas.so libf77blas.so
> sudo ln -s /opt/ATLAS3.8.4/lib/libatlas.a libatlas.a
> sudo ln -s /opt/ATLAS3.8.4/lib/libatlas.so libatlas.so
> sudo ln -s /opt/ATLAS3.8.4/lib/libptcblas.a libptcblas.a
> sudo ln -s /opt/ATLAS3.8.4/lib/libptcblas.so libptcblas.so
> sudo ln -s /opt/ATLAS3.8.4/lib/libptf77blas.a libptf77blas.a
> sudo ln -s /opt/ATLAS3.8.4/lib/libptf77blas.so libptf77blas.so
>
> #compile Global arrays **with LAPACK and 8-sized BLAS libraries**
> ./configure TARGET=LINUX64 FC=gfortran --with-mpi='-I/usr/include/mpich2
> -L/usr/lib64 -lmpichf90 -lmpich -lpthread -lmpl' --with-blas8='-L/usr/lib64
> -lf77blas -lcblas -latlas -I/opt/ATLAS3.8.4/include'
> --with-lapack='-L/usr/lib64 -llapack' --with-tcgmsg
> make
> make check
> mpirun ./global/testing/test.x
>
> #(as root)
> sudo make install
> #will be installed in /usr/local/bin and /usr/local/lib
> copy config.log to /usr/local/config.log
>
> #compile molpro
> ./configure -batch -gcc -gfortran -mpp -mppbase /usr/local -instroot
> /usr/local/molpro2010.1
> make
>
> #tuning, testing
> make patch #enter username, password to download token
> #optional: qlogin (to get to compute nodes), mpd & (I had thought this
> would not
> be needed)
> make tuning
> make quicktest
> nohup make MOLPRO_OPTIONS=-n8 test > test060911e.txt &
> #***new failure pattern, very slow; timing for big_lattice: 439/462
>
> Test output:
> Running job Cs_DKH10.test
> Running job Cs_DKH2.test
> Running job Cs_DKH2_standard.test
> Running job Cs_DKH3.test
> Running job Cs_DKH4.test
> Running job Cs_DKH7.test
> Running job Cs_DKH8.test
> Running job Cs_nr.test
> 0:Hangup error, status=: 1
> (rank:0 hostname:kamet pid:22283):ARMCI DASSERT fail.
> src/signaltrap.c:SigHupHandler():436 cond:0
> 0:Hangup error, status=: 1
> (rank:0 hostname:kamet pid:22284):ARMCI DASSERT fail.
> src/signaltrap.c:SigHupHandler():436 cond:0
> 0:Hangup error, status=: 1
> (rank:0 hostname:kamet pid:22285):ARMCI DASSERT fail.
> src/signaltrap.c:SigHupHandler():436 cond:0
> 0:Hangup error, status=: 1
> (rank:0 hostname:kamet pid:22286):ARMCI DASSERT fail.
> src/signaltrap.c:SigHupHandler():436 cond:0
> 0:Hangup error, status=: 1
> (rank:0 hostname:kamet pid:22287):ARMCI DASSERT fail.
> src/signaltrap.c:SigHupHandler():436 cond:0
> 0:Hangup error, status=: 1
> (rank:0 hostname:kamet pid:22288):ARMCI DASSERT fail.
> src/signaltrap.c:SigHupHandler():436 cond:0
> 0:Hangup error, status=: 1
> (rank:0 hostname:kamet pid:22289):ARMCI DASSERT fail.
> src/signaltrap.c:SigHupHandler():436 cond:0
> 0:Hangup error, status=: 1
> (rank:0 hostname:kamet pid:22290):ARMCI DASSERT fail.
> src/signaltrap.c:SigHupHandler():436 cond:0
> **** PROBLEMS WITH JOB Cs_nr.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/Cs_nr.errout
> Running job allene_opt.test
> Running job allyl_cipt2.test
> **** PROBLEMS WITH JOB allyl_cipt2.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/allyl_cipt2.errout
> Running job allyl_ls.test
> Running job ar2_dk_dummy.test
> Running job au2o_optdftecp1.test
> Running job au2o_optdftecp2.test
> Running job au2o_optecp.test
> Running job aucs4k2.test
> Running job b_cidft.test
> Running job basisinput.test
> Running job bccd_opt.test
> Running job bccd_save.test
> Running job benz_nlmo.test
> Running job benzol_giao.test
> Running job big_lattice.test
> Running job br2_f12_multgem.test
> Running job c2f4_cosmo.test
> Running job c2h2_dfmp2.test
> Running job c2h4_c1_freq.test
> Running job c2h4_ccsd-f12.test
> Running job c2h4_ccsdfreq.test
> Running job c2h4_cosmo.test
> Running job c2h4_cosmo_direct.test
> Running job c2h4_d2.test
> Running job c2h4_d2h.test
> **** PROBLEMS WITH JOB c2h4_d2h.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/c2h4_d2h.errout
> Running job c2h4_d2h_freq.test
> Running job c2h4_ksfreq.test
> Running job c2h4_lccsd.test
> Running job c2h4_lccsd2.test
> Running job c2h4_lccsd3.test
> Running job c2h4_lmp2.test
> Running job c2h4_optnum.test
> Running job c2h4_prop.test
> Running job c2h4o_cosmo.test
> Running job c6h6_freq.test
> **** PROBLEMS WITH JOB c6h6_freq.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/c6h6_freq.errout
> Running job c6h6_freq_restart.test
> Read error in iow_direct_read; fd=14, l=20, p=114290; read returns 0
> Read error in iow_direct_read; fd=14, l=20, p=114290; read returns 0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27716):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> Read error in iow_direct_read; fd=14, l=20, p=114290; read returns 0
> Read error in iow_direct_read; fd=14, l=20, p=114290; read returns 0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27719):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> Read error in iow_direct_read; fd=14, l=20, p=114290; read returns 0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27713):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27717):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27715):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> Running job c6h6_opt.test
> Running job caffeine_opt.test
> Running job casvb.test
> Running job casvb2.test
> Running job casvb3.test
> Running job ccsapt_hebe2_exdi_dcbs.test
> Running job ccsapt_hebe_df_ccdisp_dcbs.test
> Running job ccsapt_hebe_df_ccdisp_mcbs.test
> Running job ccsapt_hebe_df_ccexdi_dcbs.test
> Running job ccsapt_ne2ar_dcbs.test
> Running job ccsapt_ne2ar_mcbs.test
> Running job ccsapt_ne2ar_nosym_dcbs.test
> Running job ccsapt_ne2ar_tdhfdisp_dcbs.test
> Running job ccsapt_ne2ar_tdhfdisp_mcbs.test
> Running job ccsd_f12_dipmom.test
> Running job ch2_rs3.test
> Running job ch2o_cosmo_rad.test
> Running job ch3_cosmo.test
> Running job ch3_cosmo_dft.test
> Running job ch4_b2plyp.test
> Running job ch4_b2plyp_df.test
> Running job ch4_b2plyp_direct.test
> Running job changegeom.test
> Running job cl-_cosmo.test
> **** PROBLEMS WITH JOB cl-_cosmo.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/cl-_cosmo.errout
> Running job cl2_cosmo.test
> Running job cl2_cosmo2.test
> Running job cl2dft.test
> Running job cl_cosmo.test
> Running job cn_optrs2av.test
> Running job cn_proj.test
> Running job cn_samc_forces.test
> Running job cn_tranh.test
> Running job cn_uno.test
> Running job cndft.test
> Running job co2_mp2freq.test
> Running job co2_vci_pmp.test
> Running job co_cordip.test
> Running job co_qcidip.test
> Running job contest_lih2_D0D1.test
> Running job coreocc.test
> Running job cpp.test
> Running job cppopt.test
> Running job cr2_ecp_forces.test
> Running job cs2_qcitgrad_c2v.test
> Running job cs2_qcitgrad_d2h.test
> Running job dftacg_h2o_vdz.test
> Running job diboran_freq.test
> Running job dk_test1.test
> Running job dk_test2.test
> Running job dummy.test
> Running job dummyecp.test
> Running job ecpgrads.test
> Running job f12_open_pair_energies.test
> **** PROBLEMS WITH JOB f12_open_pair_energies.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/f12_open_pair_energies.errout
> Running job f12_solve_3c.test
> Running job fci.test
> Running job form_atoml.test
> Running job form_dftfreq.test
> Running job form_dlmp2.test
> Running job form_dmp2.test
> Running job form_dmp4.test
> Running job form_dual.test
> Running job form_freq.test
> Running job form_ht.test
> Running job form_lccsd.test
> Running job form_lccsd_freq.test
> Running job form_lmp2.test
> Running job form_mp2pert.test
> Running job form_mp2sel.test
> Running job form_noorient1.test
> Running job form_noorient2.test
> Running job form_opt_inact.test
> Running job form_optdft.test
> Running job form_optdlmp2.test
> Running job form_optdmp2.test
> Running job form_optlmp2.test
> Running job form_optloc.test
> Running job form_optlqci.test
> Running job form_optmp2.test
> Running job form_optnum.test
> Running job form_optqci.test
> Running job form_orient1.test
> Running job form_orient2.test
> Running job form_readhess1.test
> Running job form_readhess2.test
> Running job furan_ltdflcc2lr.test
> **** PROBLEMS WITH JOB furan_ltdflcc2lr.test
> ERRORS DETECTED in furan_ltdflcc2lr.test. Max error for triplet excitation
> energies= 0.79921530
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/furan_ltdflcc2lr.errout
> Running job furan_mp2grad.test
> Running job furan_opt_dflmp2.test
> Running job gcc.test
> Running job gly1_dflcc2.test
> Running job gly1_mp2sel.test
> Running job gly2_dfit.test
> Running job gly2_extdom.test
> Running job gly_cosmo_opt.test
> Running job glycin_direct.test
> Running job glycin_dmp4.test
> Running job glycine_dflmp2f12.test
> Running job glycine_dflmp2r12.test
> Running job glycine_opt.test
> Running job glycine_optqsd.test
> Running job glycine_optsl.test
> Running job glyoxal_opt.test
> Running job glypep1_vdz_gpu.test
> Running job glypep1_vdz_sse.test
> Running job glypep1_vtz_gpu.test
> **** PROBLEMS WITH JOB glypep1_vtz_gpu.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/glypep1_vtz_gpu.errout
> Running job glypep2_lmp2.test
> Running job glypep2_lmp2_direct.test
> Running job h2f_merge.test
> Running job h2o_ano.test
> Running job h2o_atten-lmp2.test
> Running job h2o_avdz_cabs.test
> Running job h2o_c2v_direct.test
> Running job h2o_caspt2_opts.test
> Running job h2o_cc2.test
> Running job h2o_ccpol.test
> Running job h2o_ccrest.test
> Running job h2o_ccrest_direct.test
> Running job h2o_ccsd-f12.test
> Running job h2o_cf_sym.test
> Running job h2o_cfit.test
> Running job h2o_cfit_opt.test
> Running job h2o_cfopt.test
> Running job h2o_cfopt_rhf.test
> **** PROBLEMS WITH JOB h2o_cfopt_rhf.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/h2o_cfopt_rhf.errout
> Running job h2o_cidft.test
> Running job h2o_cis.test
> Running job h2o_cosmo_dft.test
> Running job h2o_cosmo_eps.test
> Running job h2o_cosmo_eps_mp2.test
> Running job h2o_cosmo_eps_mp2_dip.test
> Running job h2o_cosmo_mp2_dip_sym.test
> Running job h2o_cosmo_opt.test
> Running job h2o_df-tlhf1.test
> Running job h2o_df-tlhf2.test
> Running job h2o_dfit.test
> **** PROBLEMS WITH JOB h2o_dfit.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/h2o_dfit.errout
> Running job h2o_dfit_defbas.test
> Running job h2o_dflmp2_freq.test
> Running job h2o_dflmp2f12.test
> Running job h2o_dflmp2r12.test
> **** PROBLEMS WITH JOB h2o_dflmp2r12.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/h2o_dflmp2r12.errout
> Running job h2o_dfmp2r12.test
> Running job h2o_dft.test
> Running job h2o_dftinp.test
> Running job h2o_dip.test
> Running job h2o_direct.test
> Running job h2o_eom.test
> Running job h2o_eom_rest.test
> Running job h2o_eomc1.test
> Running job h2o_eomprop.test
> Running job h2o_explicit.test
> Running job h2o_extrapol_proc.test
> Running job h2o_extrapolate.test
> Running job h2o_extrapolate_freq.test
> Running job h2o_extrapolate_opt1.test
> Running job h2o_extrapolate_opt2.test
> Running job h2o_extrapolate_opt3.test
> Running job h2o_extrapolate_opt4.test
> Running job h2o_exx.test
> Running job h2o_f12_2b.test
> Running job h2o_f12_basis.test
> Running job h2o_f12_cabs.test
> Running job h2o_f12_fix.test
> Running job h2o_f12_hy.test
> Running job h2o_f12_restart.test
> Running job h2o_f12_rmp2.test
> Running job h2o_f12_singles.test
> Running job h2o_f12_uccsd.test
> Running job h2o_field.test
> Running job h2o_fit-lmp2.test
> Running job h2o_fitbasis.test
> Running job h2o_freq.test
> Running job h2o_freq_procedure.test
> Running job h2o_gcc.test
> Running job h2o_grad_rks_hf.test
> Running job h2o_grad_rks_lmp2.test
> Running job h2o_grad_rks_mp2.test
> Running job h2o_ks.test
> Running job h2o_lccsd.test
> Running job h2o_lhf.test
> Running job h2o_local.test
> Running job h2o_mltp-lmp2.test
> Running job h2o_mltp_direct1.test
> Running job h2o_mltp_direct2.test
> Running job h2o_mp2grad.test
> Running job h2o_mp2pol.test
> **** PROBLEMS WITH JOB h2o_mp2pol.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/h2o_mp2pol.errout
> Running job h2o_mp2pol_local.test
> Running job h2o_mp3dip.test
> **** PROBLEMS WITH JOB h2o_mp3dip.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/h2o_mp3dip.errout
> Running job h2o_mrcc.test
> Running job h2o_mrcc_3-21g.test
> Running job h2o_mrcc_eom.test
> Running job h2o_mrcc_eom_nosym.test
> Running job h2o_mrcc_nosym.test
> Running job h2o_mscaspt2_opt.test
> Running job h2o_mstate.test
> Running job h2o_numfreq.test
> Running job h2o_opt.test
> Running job h2o_opt_dflmp2.test
> Running job h2o_optav.test
> Running job h2o_optdft.test
> Running job h2o_optmc.test
> Running job h2o_optmrci.test
> Running job h2o_optnum.test
> Running job h2o_optnum_cart.test
> Running job h2o_optrs2.test
> Running job h2o_optuhf.test
> Running job h2o_prop.test
> Running job h2o_restart.test
> Read error in iow_direct_read; fd=13, l=9586, p=320713; read returns 0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27478):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> Read error in iow_direct_read; fd=13, l=9586, p=320713; read returns 0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27474):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> Read error in iow_direct_read; fd=13, l=9586, p=320713; read returns 0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27476):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> Read error in iow_direct_read; fd=13, l=9586, p=320713; read returns 0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27473):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> Read error in iow_direct_read; fd=13, l=9586, p=320713; read returns 0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27479):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27475):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27477):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> Running job h2o_restart2.test
> Read error in iow_direct_read; fd=14, l=20, p=114290; read returns 0
> Read error in iow_direct_read; fd=14, l=20, p=114290; read returns 0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27596):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27593):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> Read error in iow_direct_read; fd=14, l=20, p=114290; read returns 0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27594):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> ERROR in 'expr-expr' length of vectors don't match
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27595):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> ERROR in 'expr-expr' length of vectors don't match
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27597):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> ERROR in 'expr-expr' length of vectors don't match
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27599):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> ERROR in 'expr-expr' length of vectors don't match
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27598):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> ERROR in 'expr-expr' length of vectors don't match
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:27600):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> **** PROBLEMS WITH JOB h2o_restart2.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/h2o_restart2.errout
> Running job h2o_rs2cfreq.test
> Running job h2o_rs2freq.test
> Running job h2o_select.test
> Running job h2o_slater.test
> Running job h2o_status.test
> Running job h2o_tlhf.test
> Running job h2o_userop.test
> Running job h2o_vci.test
> Running job h2o_vci_combi.test
> Running job h2o_vci_multi.test
> Running job h2o_vci_pmp.test
> Running job h2o_vci_pmp_poly.test
> Running job h2o_vci_restart.test
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:29397):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:29399):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:29400):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> Read error in iow_direct_read; fd=14, l=20, p=175959; read returns 0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:29396):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> 0:0:fehler:: 1
> (rank:0 hostname:kamet pid:29395):ARMCI DASSERT fail.
> src/armci.c:ARMCI_Error():276 cond:0
> Running job h2o_vdz.test
> Running job h2o_vdz_qcisd.test
> Running job h2o_vdz_qcisd_opt.test
> **** PROBLEMS WITH JOB h2o_vdz_qcisd_opt.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/h2o_vdz_qcisd_opt.errout
> Running job h2o_vdzf12_cabs.test
> Running job h2o_vmcscf.test
> Running job h2o_vmp2.test
> **** PROBLEMS WITH JOB h2o_vmp2.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/h2o_vmp2.errout
> Running job h2o_vqz_gpu.test
> **** PROBLEMS WITH JOB h2o_vqz_gpu.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/h2o_vqz_gpu.errout
> Running job h2o_vscf_extern.test
> **** PROBLEMS WITH JOB h2o_vscf_extern.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/h2o_vscf_extern.errout
> Running job h2o_vtz_gpu.test
> **** PROBLEMS WITH JOB h2o_vtz_gpu.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/h2o_vtz_gpu.errout
> Running job h2o_vtz_sse.test
> Running job h2o_xccprop.test
> Running job h2odim_enepart.test
> Running job h2odim_enepart_direct.test
> Running job h2odim_regions.test
> Running job h2odim_regions_direct.test
> Running job h2odim_restdom.test
> Running job h2odimer1_lmp2.test
> Running job h2odimer2_lmp2.test
> Running job h2odimer_dfdftsapt1.test
> Running job h2odimer_dfdftsapt2.test
> Running job h2odimer_dftsapt1.test
> Running job h2odimer_dftsapt2.test
> Running job h2odimer_lccsd.test
> Running job h2odimer_lccsd_direct.test
> Running job h2odimer_lccsd_rest.test
> Running job h2odimer_lccsdt1b.test
> Running job h2odimer_sapt_acdft.test
> Running job h2omc_freq.test
> Running job h3o_cosmo_dft.test
> Running job h3o_cosmo_eps.test
> Running job hcn_optts.test
> Running job hcn_optts2.test
> Running job hcn_opttssl.test
> Running job hcn_vci_ts.test
> Running job he2_dftsapt.test
> Running job he2ne2_mltprsc.test
> Running job hfdimer_cpcopt.test
> Running job hfdimer_cpcopt2.test
> Running job hfdimer_cpcopt3.test
> Running job hfdimer_cpcoptnum.test
> Running job hfdimer_dftd.test
> Running job hnch2_opt.test
> Running job hso2_mccore.test
> Running job hybrid_dft_ci.test
> Running job incl_pl.test
> Running job incl_sf.test
> Running job isobutene_mp2.test
> Running job ketenesl.test
> Running job lattice.test
> **** PROBLEMS WITH JOB lattice.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/lattice.errout
> Running job lif_mscaspt2.test
> Running job lif_nacme.test
> Running job lif_nacme_bo.test
> Running job loc_eom.test
> Running job loc_eom3.test
> Running job local_symmetry.test
> Running job local_symmetry_df.test
> Running job matrop.test
> Running job mcbs_inte.test
> Running job mergedom.test
> Running job minimize.test
> Running job n2_restrict.test
> Running job n2_rs2c.test
> Running job n2_rs2c_2.test
> Running job n2f2_c2h.test
> **** PROBLEMS WITH JOB n2f2_c2h.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/n2f2_c2h.errout
> Running job ne_d2h_direct.test
> Running job ne_f12.test
> Running job near_avdz_e22indr.test
> Running job near_hfsapt.test
> Running job near_sapt_acdft.test
> Running job nebe_dftsapt.test
> Running job nh2_rmp2.test
> Running job no3_cosmo_eps.test
> Running job o2_dfit.test
> Running job o2_direct.test
> Running job o2_mrcc.test
> Running job o2_mrcc_3-21g.test
> Running job o2_mrcc_uhf.test
> Running job o2_opt.test
> Running job o2_rmp2.test
> Running job o2_rs2.test
> **** PROBLEMS WITH JOB o2_rs2.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/o2_rs2.errout
> Running job o2_rs2c.test
> Running job o2_rs2c_2.test
> **** PROBLEMS WITH JOB o2_rs2c_2.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/o2_rs2c_2.errout
> Running job o2_rs3.test
> **** PROBLEMS WITH JOB o2_rs3.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/o2_rs3.errout
> Running job o2_vdz.test
> **** PROBLEMS WITH JOB o2_vdz.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/o2_vdz.errout
> Running job o2_vtz.test
> Running job o3_ccsdfreq.test
> Running job o3_cipt2.test
> Running job o3_explicit.test
> Running job o3_mrci.test
> Running job o3_optrs2.test
> Running job o3_optrs2av.test
> Running job o3_rs2c.test
> Running job oh_macros.test
> Running job oh_mrcc_uhf.test
> **** PROBLEMS WITH JOB oh_mrcc_uhf.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/oh_mrcc_uhf.errout
> Running job oh_trdm.test
> Running job orient.test
> Running job pentane_dflccsd.test
> Running job pep_zwitter_cosmo.test
> Running job propane_lccsd.test
> Running job propane_lmp4.test
> Running job pv3_vdz_gpu.test
> Running job pv3_vtz_gpu.test
> **** PROBLEMS WITH JOB pv3_vtz_gpu.test
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/pv3_vtz_gpu.errout
> Running job pyrrole_nevpt2.test
> Running job se2_optump2.test
> Running job sf6_dk.test
> Running job sf6_dmp4.test
> Running job so.test
> Running job solve.test
> Running job system.test
> **** PROBLEMS WITH JOB system.test
> *** ERRORS DETECTED in system.test.
> **** For further information, look in the output file
> **** /home/user/Molpro/testjobs/system.errout
> Running job testproc_opt1.test
> Running job testproc_opt2.test
> Running job testproc_opt3.test
> Running job tl_so_i.test
> Running job tlbr2_opt.test
> Running job tlbr_ecp_forc.test
> Running job tlbr_mp2_dft_so.test
> Running job trinitroaniline_cosmo.test
> Running job uccsd_f12_sym.test
> Running job wadim_restdom.test
>
> Quoting Andy May <MayAJ1 at cardiff.ac.uk>:
>
>> Greg,
>>
>> I think you need to explicitly tell ATLAS to compile with 8-byte
>> integers with the appropriate compiler flags. Here is the script I used
>>
>> # build ATLAS and install in /opt/atlas/3.8.4
>> mkdir -p /tmp/ATLAS/build
>> tar -C /tmp/ATLAS -xjf ~/atlas3.8.4.tar.bz2
>> cd /tmp/ATLAS/build
>> /tmp/ATLAS/ATLAS/configure --prefix=/opt/atlas/3.8.4 -Si cputhrchk 0
>> -C if `which gfortran` -F if '-O3 -m64 -fdefault-integer-8'
>> sed -i -e 's/F77_INTEGER=long/F77_INTEGER="long long"/' Make.inc
>> make
>> sudo make install
>>
>> There is no need to cp/ln the libraries. You can tell GA where they
>> are with --with-blas8='-L/opt/atlas/3.8.4/lib ...' etc., and you can
>> point Molpro to the install with:
>>
>> -blaspath /opt/atlas/3.8.4/lib
>>
>> and it will do the rest.
>>
>> Best wishes,
>>
>> Andy
>>
>