[molpro-user] Query related to high precision vector results.

[Swamy, Raghavendra]

Hello Molpro developers,


I have a specific query,
1. The following verification tests failures are reported for 'make quickest', This failures happens when the libacml_mv.so's high precision vector math routines are linked to the malpro.

-          ar2_dk_dummy.test

-          bccd_save.test

-          c2h4_prop.test

-          cn_tranh.test

-          cn_uno.test

-          dftacg_h2o_vdz.test

-          form_optlmp2.test

-          h2o_cfit.test

-          h2o_cfit_opt.test

-          h2o_cosmo_opt.test

-          h2o_dft.test

-          h2o_direct.test

-          h2o_extrapolate.test

-          h2o_extrapol_proc.test

-          h2o_freq.test

-          h2o_local.test

-          h2o_numfreq.test

-          h2o_opt_dflmp2.test

-          h2o_opt.test

-          h2o_optrs2.test

-          h2o_select.test

-          h2o_userop.test

-          h2o_vdztest

-          h2o_vdz_qcisd.test

-          o2_rs2.test

-          o2_vdz.test

-          sf6_dk.test

-          So the query is  "The reference h2o_dft.out has the deviations in the precision values when compared to the vector routine's h2o_dft.errout for the same test case h2o_dft.test. Is it ok to go ahead by ignoring these failures since they seems to be more precise ?". Please also let us know the permissible precision levels.

-          The sample reference and vector routines outputs for the test case "h2o_dft.test" has been attached.



Other details,

-          Molpro version - molpro2008.2

-          ACML-libm version   -  2.1

-          SUSE Linux Enterprise Server 11 (x86_64)

-          Open64 compiler

Do let me know if any other details are required.


Thanks and regards,
Raghu
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