cp2k stops execuation without being terminated: memory leaks

Sangkha Borah sbor... at gmail.com
Thu Sep 21 08:05:04 UTC 2017

Hi everyone,

       I need some help regarding cp2k installation in parallel on a 
supercomputer  with specifications given in the link: https://www.iitg.ernet.in/param-ishan 
. <https://www.iitg.ernet.in/param-ishan>I am trying to install the popt 
version with the following arch file

# Arch file targeting Linux 64-bit using the Intel tool chain
ROOT := $(dir $(word $(words $(MAKEFILE_LIST)), $(MAKEFILE_LIST)))
ACC := 0
SMP := 0

include $(ROOT)Linux-x86-64-intel-mic.psmp
INTEL_MKL =/cm/shared/apps/intel/compilers_and_libraries/2016.2.181/mkl
INTEL_INC = $(INTEL_MKL)/include/fftw
INTEL_LIB = $(INTEL_MKL)/lib/intel64
CC = mpiicc
FC = mpiifort
LD = mpiifort
AR = /usr/bin/ar -r
CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)
#FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O2 -xHost -heap-arrays 64 -fpp -free 
–unroll -pc 64 -convert big_endian
FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O2 -xHost -fpp -free -pc 64 -convert 
LDFLAGS = $(FCFLAGS) -static-intel

LIBS = -L$(INTEL_LIB) -lmkl_intel_lp64   -lmkl_sequential  -lmkl_core  
-lmkl_scalapack_lp64  -lmkl_blacs_intelmpi_lp64
OBJECTS_ARCHITECTURE = machine_intel.o
optimize_ri_basis.o: mp2_optimize_ri_basis.F
        $(FC) -c $(FCFLAGS2) $<

Everything goes fine as far as the installation is concerned, also runs 
fine for about 1 ps with  time step of 0.5 fs for integration, and then 
stops, every time, at the following line:
" Number of independent orbital 
functions:                                   2466" 

Following previous posts and whatsoever I got from internet surfing, I 
tried to modify the arch file, but without any success. For example, (i) I 
installed with a different mkl version (parallel_studio_xe),
(ii) tried combinations of the last two lines of the above scripts, (iii) 
compiled without fftw (iv) changed FCFLAGS, (v) tried installing different 
versions of cp2k, etc.  I guess it must be due to some kinds of memory 

Thanks in advance.

Best regards,
Sangkha Borah
Dept. of Physics, IIT Guwahati, India

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