[Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Lan, Wangwei
Dear WIEN2k user: I am using wien2k_14.2 on CentOS release 5.8. ifort version 12.1.3 with MKL. After generating a 2x2x1 supercell with 30 atoms, I tried to do the scf calculation. However, I got some errors. I'v attached it at the end of this email. My wien2k was installed correctly. It

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Laurence Marks
You have what is called a Segmentation Violation which was detected by 4 of the nodes and they called an error handler which stopped the mpi job on all the CPU's. This is normally because you have an error of some sort in your input files, any of case.in0, case.clmsum (and clmup/dn if you are

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Lan, Wangwei
Dear Professor Marks: I've check everything you have mentioned, they are all fine, nevertheless it still don't work. I think the input files are ok since I have no problem running in non-parallel mode. I tried to make the supercell smaller (2x1x1), then it works. However, I don't know why

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread sikander Azam
Dear sir, Mostly I also get the same problem, what I do, leave the struct . file and again do the initialization and then it's run well. Regards On 28 Jul 2015 21:25, Lan, Wangwei wl...@my.fsu.edu wrote: Dear Professor Marks: I've check everything you have mentioned, they are all fine,

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Laurence Marks
Your options are probably wrong: a) mpif90 is normally gfortran, the Intel version is mpiifort b) It is easy to use the wrong linking with the Intel mkl libraries. Please provide the information I requested. On Tue, Jul 28, 2015 at 2:55 PM, Lan, Wangwei wl...@my.fsu.edu wrote: Dear

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Laurence Marks
You have the wrong blacs for openmpi, please use the Intel link advisor I sent to work out what you need. It looks like you may need static linking with openmpi. I am certain that you misread the email about -C -g, it will only diagnose problems and will in general create problems (and make the

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Lan, Wangwei
Dear Professor: When I type mpif90 --version, it give me ifort (IFORT) 12.1.3 20120212. So, I thought it should work. My Libraries linking are listed below: Parallel excution: FFTW_LIB + FFTW_OPT: -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib + -DFFTW3 -I/opt/fftw3.3.3/include

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Laurence Marks
What mpi are you using, e.g. openmpi, impi, mvapich? On Tue, Jul 28, 2015 at 3:28 PM, Lan, Wangwei wl...@my.fsu.edu wrote: Dear Professor: When I type mpif90 --version, it give me ifort (IFORT) 12.1.3 20120212. So, I thought it should work. My Libraries linking are listed below:

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Laurence Marks
N.B., unless you are a code developer -C -g are a terrible idea. Remove them, they may easily lead to the code crashing. Replace them by just -O1 On Tue, Jul 28, 2015 at 3:28 PM, Lan, Wangwei wl...@my.fsu.edu wrote: Dear Professor: When I type mpif90 --version, it give me ifort (IFORT)

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Lan, Wangwei
Dear professor: I use Open MPI, version 1.4.5. I added -C -g because some people in the mail-list said it probably will solve the problem. Thanks for your advice, I will recompile the package soon. Sincerely Wangwei From: