Dear cp2k folks, I just compiled parallel version of cp2k (CP2K version 2.1.239) on the SLES 10 SP2 with Intel compiler 10, Intel MKL 10 (using FFT_SG, MKL blacs, MKL_lapack, MKL_fftw3xf, MKL_scalapck) and mvapich2-1.2 (infiniBand). I can run the QS examples without any problems. However, I met a strange stuff in the benchmark test on H2O-512 with long time steps (STEPS 1000). The output stops at step 141 (both the same step in H2O-512-1.ener and H2O-512.out). However, I checked all the computing nodes. All the 'cp2k.popt' process are stilling running and each computing nodes can touch output directory without problems. I try to run another job with long time steps and the output still stops at some step (not exact at 141 step). There are no error messages from the stdout or stderr. Does anyone meet this condition before? Any information would be grateful. Thank you very much. Sincerely, Jen-Chang Chen -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to cp...@googlegroups.com. To unsubscribe from this group, send email to cp2k+uns...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.