Author Topic: TURBOMOLE v7.6: ricc2_smp calculation produces trash  (Read 1995 times)

thda0531

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TURBOMOLE v7.6: ricc2_smp calculation produces trash
« on: August 10, 2022, 03:43:04 PM »
Hi,

an ADC(2) calculation with cc-pVDZ basis set calculates senseless numbers in PARA_ARCH=SMP
and PARNODES>=2 scheme and continues:

.
.
.
   **************************************************************************
   *                                                                                                                                                *
   *                      OPTIMIZATION OF THE GROUND STATE CLUSTER AMPLITUDES                            *
   *                                                                                                                                                *
   **************************************************************************


   Iter.   MP2 energy       Norm(Omega)   Norm(t1)  Norm(t2)     cpu    wall
   ...........................................................................
    1  -1004.728222448856372.6842824962     0.000006583.89878    3.08    0.17
 Error in cc_d1_diagnostic:
 eomxr,evmxr:   187327269.334471        187327269.334471     
 eomnr,evmnr:   119874.613636796      -2.495951987227418E-008
 eomxi,evmxi:  0.000000000000000E+000  1.087509974514332E-008
   ...........................................................................
.
.
.

The same job runs properly using TURBOMOLE v7.5.1.
Additionally, v7.6/ricc2_smp and PARNODES=1 runs properly, too!!

Any ideas what the reason could be???
Thanks, Thomas

[Further details can be provided on demand]

uwe

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Re: TURBOMOLE v7.6: ricc2_smp calculation produces trash
« Reply #1 on: August 10, 2022, 05:34:41 PM »
Hi,

is that a restart case, i.e. are there any restart files in the directory that are taken into account?

I'd also recommend to use the 7.6.1 version and check if the error still shows up there.

thda0531

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Re: TURBOMOLE v7.6: ricc2_smp calculation produces trash
« Reply #2 on: August 11, 2022, 12:20:50 PM »
Hi,

I'm sorry, but the problems remains with 7.6.1

jamesagreen

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Re: TURBOMOLE v7.6: ricc2_smp calculation produces trash
« Reply #3 on: November 30, 2022, 12:57:45 PM »
Hi,
I am also having this problem with v7.6.1 - did you ever find a solution?

thda0531

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Re: TURBOMOLE v7.6: ricc2_smp calculation produces trash
« Reply #4 on: November 30, 2022, 01:50:46 PM »
Hi,

you may try setting this variable:
export MKL_ENABLE_INSTRUCTIONS=SSE4_2

jamesagreen

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Re: TURBOMOLE v7.6: ricc2_smp calculation produces trash
« Reply #5 on: December 01, 2022, 10:41:49 AM »
Hi,

you may try setting this variable:
export MKL_ENABLE_INSTRUCTIONS=SSE4_2

That worked, thank you very much!