Opteron port

Tue Oct 7 13:42:57 BST 2003

To: Development team

Hi,

We have recently been loaned a 20 processor Opteron cluster with
Quadrics inter-connects to evaluate for a few months and I have
successfully managed to get Molpro 2002.6 and 7 to compile and link with
the 32bit version of the Portland Group compiler. All the testjobs
succeed in 2002.6 and I think only those involving the DFT program fail
in 2002.7 (see attached reports).

I am now currently trying to get the 64bit equivalent running and
noticed Martyn Wheelers thread about the Opteron a month or so ago and
was wondering whether the 64bit port had been successful. Any news,
advice or information is gratefully appreciated.

Many thanks,
James.
-------------- next part --------------
# Molpro test report 2002.6.unix-linux-x86_64.quad0.chjajf.4.0.pgf90 Mon Oct  6 19:48:53 BST 2003
# To extract test log and error files, run with 'extract' argument
DATE="Mon Oct  6 19:48:53 BST 2003"
ID="2002.6.unix-linux-x86_64.quad0.chjajf.4.0.pgf90"
VERSION="2002.6"
PATCH="cidps_orthp configure_xeon dft_orbital_hi enest_dummy fujitsu-ssl2 fujitsu_conf ga_conflict2 ia64root_check merge_orbdom mkl60 modelopt molden_orbital_normalization mpputil mxm_fujitsu nec_parse opteron2 patcher_printf posinp readop_multipole_np sun_forte8"
ARCHITECTURE="unix unix-i4 unix-linux unix-linux-x86_64"
HOST="quad0"
INTEGER="4"
USER="chjajf"
FORTRAN="pgf90 5.0-2"
MPPX="0"
MPP="0"
ARCHNAME=""
MPPNAME=""
NPROC="0"
USE_MPI=""
USE_LAPI=""
USE_MYRINET=""
FTCFLAGS="blas0"
BLASLIB=""
SUCCESS="allene_opt allyl_cipt2 allyl_ls ar2_dk_dummy au2o_optdftecp1 au2o_optdftecp2 au2o_optecp aucs4k2 bccd_opt c2h2_dfmp2 c2h4_c1_freq c2h4_ccsdfreq c2h4_cosmo c2h4_cosmo_direct c2h4_d2 c2h4_d2h c2h4_d2h_freq c2h4_ksfreq c2h4_optnum c2h4_prop c2h4o_cosmo c6h6_freq c6h6_opt ch2_rs3 cl2dft cn_optrs2av cn_tranh cn_uno cndft co2_mp2freq co_cordip co_qcidip cpp cppopt cr2_ecp_forces dftacg_h2o_vdz diboran_freq dummy dummyecp fci form_atoml form_dftfreq form_dlmp2 form_dmp2 form_dmp4 form_dual form_freq form_lmp2 form_optdft form_optdlmp2 form_optdmp2 form_optlmp2 form_optloc form_optlqci form_optmp2 form_optqci glycin_dmp4 glycine_optqsd glycine_optsl glyoxal_opt h2f_merge h2o_ano h2o_atten-lmp2 h2o_c2v_direct h2o_cfit h2o_cfit_opt h2o_cfopt h2o_cfopt_rhf h2o_cosmo h2o_dfit h2o_dft h2o_direct h2o_eom h2o_eom_rest h2o_eomc1 h2o_explicit h2o_field h2o_fit-lmp2 h2o_freq h2o_ks h2o_local h2o_mltp-lmp2 h2o_mltp_direct1 h2o_mltp_direct2 h2o_mp2grad h2o_mstate h2o_numfreq h2o_opt h2o_optav h2o_optdft h2o_optmc h2o_optmrci h2o_optnum h2o_optnum_cart h2o_optrs2 h2o_optuhf h2o_prop h2o_restart h2o_select h2o_status h2o_userop h2o_vdz h2o_vscf h2o_vscf_restart h2odimer1_lmp2 h2odimer2_lmp2 h2omc_freq he2ne2_mltprsc hfdimer_cpcopt hfdimer_cpcopt2 hfdimer_cpcoptnum hnch2_opt hso2_mccore hybrid_dft_ci incl_pl incl_sf lattice lif_nacme loc_eom loc_eom3 n2_restrict n2_rs2c n2_rs2c_2 n2f2_c2h ne_d2h_direct nh2_rmp2 o2_direct o2_rmp2 o2_rs2 o2_rs2c o2_rs2c_2 o2_rs3 o2_vdz o2_vtz o3_ccsdfreq o3_cipt2 o3_explicit o3_mrci o3_rs2c oh_macros oh_trdm orient registry sf6_dk sf6_dmp4 so solve system tl_so_i tlbr2_opt tlbr_ecp_forc tlbr_mp2_dft_so"
FAILURE=""
-------------- next part --------------
# Molpro test report 2002.7.unix-linux-x86_64.quad0.chjajf.4.0.pgf90 Mon Oct  6 20:52:34 BST 2003
# To extract test log and error files, run with 'extract' argument
DATE="Mon Oct  6 20:52:34 BST 2003"
ID="2002.7.unix-linux-x86_64.quad0.chjajf.4.0.pgf90"
VERSION="2002.7"
PATCH="aix_shmem alaska_memory_clean3 alpha_build_load_basis alpha_configure_xml alpha_linux_J aoint_engeler aoint_matrix_threshold3 athlonlapack aug_cc_pv6z_corr basis3 basis_contraction_pretty basis_eri2 basis_eri3 basis_gradient_batchs_aix basis_smh batch_general6 batchs1 bench bench_direct blastest bug561_2 buildpatch_date casvb2a casvb2b casvb2c casvb_multi_states cc3ext_loc ccdomain_new cckext3 cckint_print ccsd_i3ext cidps_orthp cipt2_omp_io cirs2ps_new2 configure_libxml2 configure_perl5 configure_tru64 configure_xeon connectivity4 contract_doc cosmo1 cpar_mxrectr cphf_general d4ext_faster d4ext_faster_2 ddv2 defbas defbas_binput defbas_binput3 defbas_binput5 defbas_binput6 defbas_extra_free_format defbas_vdz_jkfit depositpatch_chmod dfcoul_mpp dfexch_new4 dfexch_rhf2 dfhfenerg4 dfit_defbas5 dfit_restart dflccsd dflmp2g dflmp2g_2 dflmp2g_3 dflmp2g_batched_8 dflmp2g_dfscf_2 dflmp2g_dfscf_3 dflmp2g_dfscf_5 dfmp2var dfscfg_3 dfsortorb dft_grid_coarse dft_more3 dft_orbital_hi dft_orbmed3 dftgrad dfti_mpp dfti_new dfti_print dftrans_new9 displace displace_testjob driver_zstand2 drivers2 drivers_aix drv2el_scf_print dtraf_pgk enepart enepart_connect2 enepart_variable enest_dummy eom1 eom1cor2 eom3 eom3cor erestdom erfc_variable explicit extrapol4 extrapol_variable2 field_format fitbasis_blocks3 fix_uninis froz_gem2 fujitsu-ssl2 fujitsu_build_ri_lmp2g fujitsu_conf ga_cleanup ga_cleanup2 ga_conflict gamma gatools glypep2_lmp2 grad_batch2 grad_batch_sig grad_unini gridsort3 gzip_not_compress hfpol2 ia64root_check ibm_eom3 ibm_xlf8103 imax3x input_cvb kext_4ext kexta kincorr lccsd_listp2 lccsd_new4 linuxconf3 linuxconf3a linuxconf3b linuxconf3c lmp2-r12-new2 lmp2_canonical lmp2_drv lmp2_mpp lmp2_mppacc lmp2_mppdiis2 lmp2r12_internals lmp2r12_new6 lmp2r12dom2 lmp2r12dom7 load_basis load_basis2 load_basis5 load_basis6 local3_discon local_fulldom lsdflcc7 merge_orbdom mkl60 mkl61 modelopt molcas_info molden_orbital_normalization molverF mp2_pol mp2pol2 mp2pol3 mpptim mpputil mscaspt2_and_stuff_for_cipt2 muaug multi_fci_parallel3 multi_states2 mxm_fujitsu mxv myriwrapper nec_parse newJ nohf oldfork_cleanup omp_squash2 opdom_eom2 opteron2 parse_express2 patcher_printf patcher_xml_gz patchlevel_molver patchlevel_patcher_2 pcmgrd pipek_mpp posinp2 potint prepin_geom procedures project_rotations pspace2 putxml3 qcisd_dipole2 qsdpath4 r12_Bmat r12internals2 readdump2 readm3 readop_multipole_np repulsion_f restart4ext riasmbl_ebc2 riasmbl_ebc8 rs2grad5 rs2grad_fix3 scfconv3 scfthresh sigprof slapaf_fix slater sort_orbs system_variables3 test_vscf thrden5 timing_mod tran3_core_restart triples_timing3 uninis_eom uninis_eom2 vxv wiom_progman xml3 xml7 zmatrix_overflow2"
ARCHITECTURE="unix unix-i4 unix-linux unix-linux-x86_64"
HOST="quad0"
INTEGER="4"
USER="chjajf"
FORTRAN="pgf90 5.0-2"
MPPX="0"
MPP="0"
ARCHNAME=""
MPPNAME=""
NPROC="0"
USE_MPI=""
USE_LAPI=""
USE_MYRINET=""
FTCFLAGS="blas0"
BLASLIB=""
SUCCESS="allene_opt allyl_cipt2 allyl_ls ar2_dk_dummy au2o_optecp aucs4k2 bccd_opt c2h2_dfmp2 c2h4_ccsdfreq c2h4_cosmo c2h4_cosmo_direct c2h4_d2 c2h4_d2h c2h4_optnum c2h4_prop c2h4o_cosmo c6h6_opt ch2_rs3 cl2dft cn_optrs2av cn_tranh cn_uno cndft co2_mp2freq co_cordip co_qcidip cpp cppopt cr2_ecp_forces dftacg_h2o_vdz diboran_freq dummy dummyecp fci form_atoml form_dlmp2 form_dmp2 form_dmp4 form_dual form_lmp2 form_optdlmp2 form_optdmp2 form_optlmp2 form_optloc form_optlqci form_optmp2 form_optqci glycin_dmp4 glycine_optqsd glycine_optsl glyoxal_opt h2f_merge h2o_ano h2o_atten-lmp2 h2o_c2v_direct h2o_cfit h2o_cosmo h2o_dfit h2o_dfit_defbas h2o_dft h2o_direct h2o_eom h2o_eom_rest h2o_eomc1 h2o_explicit h2o_field h2o_fit-lmp2 h2o_ks h2o_local h2o_mltp-lmp2 h2o_mltp_direct1 h2o_mltp_direct2 h2o_mp2grad h2o_mstate h2o_numfreq h2o_opt h2o_optav h2o_optmc h2o_optmrci h2o_optnum h2o_optnum_cart h2o_optrs2 h2o_optuhf h2o_prop h2o_restart h2o_select h2o_status h2o_userop h2o_vscf h2o_vscf_restart h2odimer1_lmp2 h2odimer2_lmp2 h2omc_freq he2ne2_mltprsc hfdimer_cpcopt hfdimer_cpcopt2 hfdimer_cpcoptnum hnch2_opt hso2_mccore hybrid_dft_ci incl_pl incl_sf lattice lif_nacme loc_eom loc_eom3 n2_restrict n2_rs2c n2_rs2c_2 n2f2_c2h ne_d2h_direct nh2_rmp2 o2_dfit o2_direct o2_rmp2 o2_rs2 o2_rs2c o2_rs2c_2 o2_rs3 o2_vdz o2_vtz o3_ccsdfreq o3_cipt2 o3_explicit o3_mrci o3_optrs2 o3_optrs2av o3_rs2c oh_macros oh_trdm orient registry sf6_dk sf6_dmp4 so solve system tl_so_i tlbr2_opt tlbr_ecp_forc"
FAILURE="au2o_optdftecp1 au2o_optdftecp2 c2h4_c1_freq c2h4_d2h_freq c2h4_ksfreq c6h6_freq casvb casvb2 form_dftfreq form_freq form_optdft h2o_cfit_opt h2o_cfopt h2o_cfopt_rhf h2o_freq h2o_optdft h2o_vdz tlbr_mp2_dft_so"