sccgsbp4_2cba.out.txt (308 downloads)
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 -
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.
Edited by pyp (03/07/13 07:54 PM)