Search found 5 matches

by Hiroki
Sun Dec 09, 2018 8:55 am
Forum: Response calculations
Topic: RF calculation (iscf=-3) is very slow...
Replies: 1
Views: 2151

RF calculation (iscf=-3) is very slow...

Dear ABINIT developers/users I tried to calculate the response functions with iscf = -3 and previous SCF result(WFK file). The calculation terminated successfully, but took a lot of time (3-4 times longer than SCF cycle). I think this is a problem. Looking the log file to survey the cause, I found b...
by Hiroki
Thu Nov 29, 2018 8:47 am
Forum: Configuring and compiling ABINIT
Topic: Segmentation fault with mkl in parallel version
Replies: 0
Views: 2910

Segmentation fault with mkl in parallel version

Dear abinit developers/users I got a segmentation fault when I tried to run abinit, which compiled with mkl as linalg: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source libifcoremt.so.5 00002AAAB2844F0C for__signal_handl Unknown Unknown libpthread-2.17.s 00002AA...
by Hiroki
Wed Nov 28, 2018 11:43 pm
Forum: Improving ABINIT
Topic: Segmentation fault occurred in sample input (/v3/t78.in) [SOLVED]
Replies: 3
Views: 12946

Re: Segmentation fault occurred in sample input (/v3/t78.in) [SOLVED]

Dear Jbeuken,

I could compile ABINIT with mkl as linalg(also with mpi).
And I tried to calculate the sample input, then the calculation have done successfully.

Thank you very much for your help!
Hiroki,
by Hiroki
Thu Nov 22, 2018 10:21 am
Forum: Improving ABINIT
Topic: Segmentation fault occurred in sample input (/v3/t78.in) [SOLVED]
Replies: 3
Views: 12946

Re: Segmentation fault occurred in sample input (/v3/t78.in) [SOLVED]

Dear Jbeuken, Thank you for your reply. I tried to compile using 'with_linalg_flavor=mkl', I got the following: * LINALG flavor = netlib-fallback (libs: ignored) I couldn't compile abinit with mkl... Anyway, I'd like to compile the parallel version. Which option do I choose together with mpi and ope...
by Hiroki
Mon Nov 19, 2018 2:02 am
Forum: Improving ABINIT
Topic: Segmentation fault occurred in sample input (/v3/t78.in) [SOLVED]
Replies: 3
Views: 12946

Segmentation fault occurred in sample input (/v3/t78.in) [SOLVED]

Dear developers and users, I'm trying to calculate the optical conductivity for metals with conducti modules. According to the conducti manual, the 3 steps are required to calculate the conductivity: 1. SCF calculation (iscf=3) 2. non-SCF calculation (iscf=-2) 3. response function calculations (iscf...