Dear Pwscf users, I am trying to do a charge density difference plot of my system (an organic molecule adsorbed on iron (001)), but I'm finding the following problem when I run the pp.x code.
Currently Loaded Modulefiles: 1) softwares/intel/11.0/schrodinger/2012-04 2) compiladores/intel/2011 3) bibliotecas/intel/2011/openmpi/1.4.5 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pp.x 00000000008A56F4 Unknown Unknown Unknown pp.x 00000000008A02C2 Unknown Unknown Unknown pp.x 000000000084A766 Unknown Unknown Unknown pp.x 00000000008499D7 Unknown Unknown Unknown pp.x 0000000000761932 plot_io_ 84 plot_io.f90 pp.x 0000000000433D35 chdens_ 258 chdens.f90 pp.x 000000000043233B MAIN__ 44 postproc.f90 pp.x 0000000000431B5C Unknown Unknown Unknown libc.so.6 000000356B41D994 Unknown Unknown Unknown pp.x 0000000000431A69 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pp.x 00000000008A56F4 Unknown Unknown Unknown pp.x 00000000008A02C2 Unknown Unknown Unknown pp.x 000000000084A766 Unknown Unknown Unknown pp.x 00000000008499D7 Unknown Unknown Unknown pp.x 0000000000761932 plot_io_ 84 plot_io.f90 pp.x 0000000000433D35 chdens_ 258 chdens.f90 pp.x 000000000043233B MAIN__ 44 postproc.f90 pp.x 0000000000431B5C Unknown Unknown Unknown libc.so.6 000000356B41D994 Unknown Unknown Unknown pp.x 0000000000431A69 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pp.x 00000000008A56F4 Unknown Unknown Unknown pp.x 00000000008A02C2 Unknown Unknown Unknown pp.x 000000000084A766 Unknown Unknown Unknown pp.x 00000000008499D7 Unknown Unknown Unknown pp.x 0000000000761932 plot_io_ 84 plot_io.f90 pp.x 0000000000433D35 chdens_ 258 chdens.f90 pp.x 000000000043233B MAIN__ 44 postproc.f90 pp.x 0000000000431B5C Unknown Unknown Unknown libc.so.6 000000356B41D994 Unknown Unknown Unknown pp.x 0000000000431A69 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pp.x 00000000008A56F4 Unknown Unknown Unknown pp.x 00000000008A02C2 Unknown Unknown Unknown pp.x 000000000084A766 Unknown Unknown Unknown pp.x 00000000008499D7 Unknown Unknown Unknown pp.x 0000000000761932 plot_io_ 84 plot_io.f90 pp.x 0000000000433D35 chdens_ 258 chdens.f90 pp.x 000000000043233B MAIN__ 44 postproc.f90 pp.x 0000000000431B5C Unknown Unknown Unknown libc.so.6 000000356B41D994 Unknown Unknown Unknown pp.x 0000000000431A69 Unknown Unknown Unknown -------------------------------------------------------------------------- mpirun has exited due to process rank 0 with PID 5390 on node compute-3-1.local exiting without calling "finalize". This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). -------------------------------------------------------------------------- I am working with 4 processors (all calculations) and my version of quantum espresso is 5.0. I tried in different machines to check if the problem was in my machine, but I still have the same problem. I don't know if the problem is in my machines, in the QE version or if it is a compilation problem. Below is attached my input: &inputpp / &plot nfile=3 filepp(1)='imidza.perp.hollow.mag141.charge', weight(1)=1.0 filepp(2)='sup63.opt.mag141.charge', weight(2)=-1.0 filepp(3)='imidza.perp.hollow.charge', weight(3)=-1.0 iflag=3 output_format=5 fileout='sup.imidza.cdd.xsf' / *Does anyone have an idea of what is happening? * Thanks in advance for the help! Regards, Juliana Mendes. -- Juliana de O. Mendes Postdoctoral in Chemistry Physical Chemistry Department Chemistry Institute Federal University of Rio de Janeiro Cidade Universitária, CT Bloco A sala 412 Rio de Janeiro, RJ 21949-900 Brazil
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