VASP4.6+VTST ERROR: the following files does not exist POSCAR

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puneet336
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VASP4.6+VTST ERROR: the following files does not exist POSCAR

Post by puneet336 »

Dear Sir?Madam,
I am trying a NEB calculation & we ran parallel optimization over 10 images. I have POSCAR files are in the 00, 01, ...., 09 directory.
now while running :-
mpirun -np 10 ~/SOURCES/VASP_OMPI_VTST/vasp.4.6/vasp
i get:
vasp.4.6.38 12Jan11 complex
vasp.4.6.38 12Jan11 complex
vasp.4.6.38 12Jan11 complex
vasp.4.6.38 12Jan11 complex
vasp.4.6.38 12Jan11 complex
vasp.4.6.38 12Jan11 complex
vasp.4.6.38 12Jan11 complex
vasp.4.6.38 12Jan11 complex
vasp.4.6.38 12Jan11 complex
vasp.4.6.38 12Jan11 complex
ERROR: the following files does not exist POSCAR
ERROR: the following files does not exist POSCAR
ERROR: the following files does not exist POSCAR
ERROR: the following files does not exist POSCAR
ERROR: the following files does not exist POSCAR
ERROR: the following files does not exist POSCAR
ERROR: the following files does not exist POSCAR
ERROR: the following files does not exist POSCAR
ERROR: the following files does not exist POSCAR
ERROR: the following files does not exist POSCAR

also for NEB support , i have made necessary changes in main.F & make file (http://theory.cm.utexas.edu/vtsttools/installation.html#).
ldd ~/SOURCES/VASP_OMPI_VTST/vasp.4.6/vasp
linux-vdso.so.1 => (0x00007fff8b7ff000)
libfftw3.so.3 => /home/apps/FFTW/3.3.4/gnu/lib/libfftw3.so.3 (0x00002b2be37ec000)
libgfortran.so.3 => /usr/lib64/libgfortran.so.3 (0x0000003cdac00000)
libm.so.6 => /lib64/libm.so.6 (0x0000003cd8200000)
libmpi_usempi.so.1 => /home/soft/OPENMPI/1.10.0/gnu/lib/libmpi_usempi.so.1 (0x00002b2be3b23000)
libmpi_mpifh.so.12 => /home/soft/OPENMPI/1.10.0/gnu/lib/libmpi_mpifh.so.12 (0x00002b2be3d26000)
libmpi.so.12 => /home/soft/OPENMPI/1.10.0/gnu/lib/libmpi.so.12 (0x00002b2be3f78000)
libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x0000003cd9600000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x0000003cd7a00000)
libc.so.6 => /lib64/libc.so.6 (0x0000003cd7600000)
librdmacm.so.1 => /usr/lib64/librdmacm.so.1 (0x0000003cd8600000)
libosmcomp.so.3 => /usr/lib64/libosmcomp.so.3 (0x0000003cd7e00000)
libibverbs.so.1 => /usr/lib64/libibverbs.so.1 (0x00002b2be447f000)
libpsm_infinipath.so.1 => /usr/lib64/libpsm_infinipath.so.1 (0x0000003cd9e00000)
libopen-rte.so.12 => /home/soft/OPENMPI/1.10.0/gnu/lib/libopen-rte.so.12 (0x00002b2be4696000)
libopen-pal.so.13 => /home/soft/OPENMPI/1.10.0/gnu/lib/libopen-pal.so.13 (0x00002b2be4994000)
libnuma.so.1 => /usr/lib64/libnuma.so.1 (0x0000003ce1a00000)
libdl.so.2 => /lib64/libdl.so.2 (0x0000003cd7200000)
librt.so.1 => /lib64/librt.so.1 (0x00002b2be4c71000)
libutil.so.1 => /lib64/libutil.so.1 (0x0000003ce8200000)
/lib64/ld-linux-x86-64.so.2 (0x0000003cd6e00000)
libibumad.so.3 => /usr/lib64/libibumad.so.3 (0x0000003cd8a00000)
libnl.so.1 => /lib64/libnl.so.1 (0x0000003ce1200000)
libinfinipath.so.4 => /usr/lib64/libinfinipath.so.4 (0x0000003cd9a00000)

compilation log is also attached herewith for your reference.
What might be the possible issues here ?. Please let me know if further information is required from my side.

Is there a test/example input file through which i can verify that my (vasp+vtst) executable is correct, maybe then i can start looking for issues in my input file(s).
Attachments
vasp.log
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graeme
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Re: VASP4.6+VTST ERROR: the following files does not exist POSCAR

Post by graeme »

It looks like you are running 10 serial vasp calculations rather than one parallel calculation. I would start by making sure that you can run a regular parallel vasp calculation (i.e. not an NEB calculation). Then, make sure that you have the IMAGES tag set in your INCAR file.
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