Andrea, In principle nothing should change, in terms of success in execution of Siesta from what I can remember. Basis sets and pseudos (as long as the latter are in psf format) should not pose a problem. From your error, it seems that the problem could be with your mpi, since it runs successfuly in serial mode. Have you performed a system update lately? I think not too long ago someone was having problems like yours and re-compilation from scratch (mpi, then blacs, then scalapack, then siesta) was the solution because the libc's had been updated and that interfered with the mpich libraries. This shouldn't be too difficult to do since you already compiled it anyway. Unfortunately you don't provide much information, such as when the error occurs, if the input is read correctly and so on, so it gets difficult to think of a possible cause and a less painful solution. :)
If re-compilation from scratch doesn't work, then it is indeed a Siesta error. In cases like this, a "one-change-at-a-time-search" for the error is recommendable. Some things you could try (one at a time): 1) Try re-initializing the DM from scratch, instead of using the old one. 2) Try replacing the MP occupation with Fermi-Dirac smearing. MP apparently has a bug. 3) Try using a standard DZP basis set just for the sake of testing. 4) Re-generate your pseudo, could it be that your pseudo is somehow corrupted? Someone was having problems with pseudos from a previous run and found out there were spurious characters by the end of the file, some time ago. Cheers, Marcos On Mon, Jul 5, 2010 at 8:56 PM, <[email protected]> wrote: > Hi, > > I have installed (in a cluster) Siesta 2.0 which runs successfully in > parallel mode (it was checked for several systems). > > Now I want to take up again a problem that I have studied in the past > with > Siesta 1.3 in serial mode. I am trying to run the same problem now with > Siesta2.0 but it does not run OK in parallel mode but only in serial one. > > Do I have to change anything in the pseudos & basis generated within > Siesta 1.3 in serial mode, so as they work OK with Siesta2.0 in parallel? > > The message error is at the end of my message. I also send attached the > fdf file. > > Thanks in advance, > > Andrea > >> ----------------------------------------------------------------------------- > Error Message: >> forrtl: severe (174): SIGSEGV, segmentation fault occurred >> Image PC Routine Line > Source >> siesta 000000000045CAF2 Unknown Unknown > Unknown >> siesta 0000000000448ACE Unknown Unknown > Unknown >> siesta 000000000056515D Unknown Unknown > Unknown >> siesta 0000000000410002 Unknown Unknown > Unknown >> libc.so.6 0000003C33C1D8B4 Unknown Unknown > Unknown >> siesta 000000000040FF29 Unknown Unknown > Unknown >> forrtl: error (78): process killed (SIGTERM) >> Image PC Routine Line > Source >> libmpich.so.1.0 00002B3CEF46D062 Unknown Unknown > Unknown >> libmpich.so.1.0 00002B3CEF44FEFA Unknown Unknown > Unknown >> libmpich.so.1.0 00002B3CEF477CB6 Unknown Unknown > Unknown >> libmpich.so.1.0 00002B3CEF461122 Unknown Unknown > Unknown >> siesta 00000000007E116D Unknown Unknown > Unknown >> siesta 00000000007DF350 Unknown Unknown > Unknown >> siesta 00000000006C451F Unknown Unknown > Unknown >> siesta 00000000006C58D2 Unknown Unknown > Unknown >> siesta 000000000053D425 Unknown Unknown > Unknown >> siesta 000000000045D081 Unknown Unknown > Unknown >> siesta 0000000000448ACE Unknown Unknown > Unknown >> siesta 000000000056515D Unknown Unknown > Unknown >> siesta 0000000000410002 Unknown Unknown > Unknown >> libc.so.6 0000003C33C1D8B4 Unknown Unknown > Unknown >> siesta 000000000040FF29 Unknown Unknown > Unknown > > > > > >
