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#31528 - 03/07/13 07:51 PM c37b1 with SCCDFTB - Segmentation fault
pyp Offline
Forum Member

Registered: 06/16/08
Posts: 7
Hello,

I have installed c37b1 with SCCDFTB using "install.com gnu xlarge T gfortran". The executable was created successfully. I ran the testcase c37test/sccdftb_d3rd.inp and it ran without any error. Although when I try to run the sccgsbp testcases (c32tests/sccgsbp4*.inp), I am getting a segmentation fault immediately after the NBOND declaration. I am attaching the output file here.

The NBOND options in the testcase are as follows:

NBONDS GROUP SWITCH CDIE VDW VSWI EXTEND GRAD QUAD -
CUTNB 13.0 CTOFNB 12.0 CTONNB 8.0 WMIN 1.5 EPS 1.0 -
inbfrq -1

When I use non-extended electrostatics, the program does not terminate there and gives me an output. I tried both serial and parallel versions with the T flag but I get the same error.

When I compile c37b1 without the T flag, the testcase runs with EXTE but terminates at the SCCDFTB declaration as expected.

Is there a particular bug in the extended electrostatic treatment with SCCDFTB or there is problem with the way CHARMM is compiled.

Thanks.


Attachments
sccgsbp4_2cba.out.txt (294 downloads)



Edited by pyp (03/07/13 07:54 PM)

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#37020 - 06/26/18 06:37 AM Re: c37b1 with SCCDFTB - Segmentation fault [Re: pyp]
Ripplet Offline
Forum Member

Registered: 01/08/07
Posts: 60
I got the similar "segmentation fault". How did you solve the problem?

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