Hi Teo, Thanks for the reply. The inputs are the same except the coordinates. So, the basis sets should be the same. I ran some smaller systems before, but I didn't meet this problem. I will keep an eye on it, and update it once I get similar error on a small system. Hi Matt, The job was run on hector. I know you are using hector. What do you think of this problem? The following are the arch file and module I am using: @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ jc590@nid15883:~/work/cp2k/arch> more CRAY-XT4-pathscale.popt # To compile cp2k with FFTW3 CC = cc # -target=catamount CPP = cpp FC = ftn LD = ftn AR = ar -r FFTW = /opt/fftw/3.1.1/cnos DFLAGS = -D__PGI -D__FFTSG\ -D__parallel -D__BLACS -D__SCALAPACK\ -D__FFTW3 CPPFLAGS = -traditional -C $(DFLAGS) -P -I$(FFTW)/include FCFLAGS = -O3 -freeform -intrinsic=PGI # -mcpu=opteron LDFLAGS = $(FCFLAGS) -static -static-libgcc LIBS = -lacml -L$(FFTW)/lib -lfftw3 -lfftw3f OBJECTS_ARCHITECTURE = machine_pgi.o jc590@nid15883:~/work/cp2k/arch> module li Currently Loaded Modulefiles: 1) modules/3.1.6 5) PrgEnv-pathscale/2.0.62 9) xt-pe/2.0.62 13) gcc/3.2.3 17) xt-catamount/2.0.62 21) Base-opts/2.0.62 2) MySQL/4.0.27 6) xt-asyncpe/1.0c 10) xt-totalview/8.4.1b 14) xt-service/2.0.62 18) xt-boot/2.0.62 22) acml/4.0.1a 3) pbs/8.1.4 7) xt-libsci/10.2.0 11) totalview-support/1.0.5 15) xt-libc/2.0.62 19) xt-lustre-ss/2.0.62 23) fftw/3.1.1 4) packages 8) xt-mpt/3.0.0 12) pathscale/3.1 16) xt-os/2.0.62 20) xtpe-target-cnl @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ Thanks, Jun