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

Thu Jun 9 17:10:23 BST 2011

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
>