VASP crashes with intel mpi for more than 1 node
Posted: Thu Jun 06, 2013 5:00 pm
Dear VASP Forum,
I'm trying to use vasp.5.3.3.
I compiled using intel MPI (IMPI) and MKL without any problems. Here are some important lines from my Makefile:
Our machine is a Linux cluster with 16 cores per node. Running up to 16 cores (1 node) we do not experience any problems.
Running on more than 16 cores with a simple (60 metal atoms) test systems seems to be perfectly smooth.
However, when I go to a larger system (~200 atoms) I get this error when I use more than one node:
Do you recognize this error, what could be the reason for it?
If it helps, I can add the "traceback" option for the compilation ...
I have "ulimit -s unlimited" in my submission script ...
Also worth mentioning: Using more than 1 node I always get this error:
I'm trying to use vasp.5.3.3.
I compiled using intel MPI (IMPI) and MKL without any problems. Here are some important lines from my Makefile:
Code: Select all
??
FC=mpiifort??
FFLAGS?=??-FR?-names?lowercase?-assume?byterecl
OFLAG=-O2?-ip?-xHost
BLAS=?-Wl,--start-group?$(MKL_PATH)/libmkl_intel_lp64.a?$(MKL_PATH)
/libmkl_sequential.a?$(MKL_PATH)/libmkl_core.a??-Wl,--end-group?-liomp5?-lpthread?-lm
LAPACK=?$(MKL_PATH)/libmkl_intel_lp64.a
Our machine is a Linux cluster with 16 cores per node. Running up to 16 cores (1 node) we do not experience any problems.
Running on more than 16 cores with a simple (60 metal atoms) test systems seems to be perfectly smooth.
However, when I go to a larger system (~200 atoms) I get this error when I use more than one node:
Code: Select all
Fatal?error?in?PMPI_Alltoall:?Pending?request?(no?error),?error?stack:
PMPI_Alltoall(990)......:?MPI_Alltoall(sbuf=0xadc2b20,?scount=226,?MPI_DOUBLE_PRECISION,?rbuf=0xa805b00,?rcount=226,?MPI_DOUBLE_PRECISION,?comm=0x84000005)?failed
MPIR_Alltoall_impl(800).:?
MPIR_Alltoall(761)......:?
MPIR_Alltoall_intra(567):?
Do you recognize this error, what could be the reason for it?
If it helps, I can add the "traceback" option for the compilation ...
I have "ulimit -s unlimited" in my submission script ...
Also worth mentioning: Using more than 1 node I always get this error:
Code: Select all
[
forrtl: File exists
forrtl: severe (10): cannot overwrite existing file, unit 12, file /home/.../WAVECAR
/code]
Of course I can circumvent this issue with "touch WAVECAR" and "touch CHGCAR" in my submission script. But maybe it is related to my problems?
ANY help is very much appreciated.
w.