<HTML><BODY>Hello!<br><br>After finding 2 minima (coordinative and dissociative adsorption) I have to find transition state between them (or several transition states and intermediates), so I have to use NEB.<br>I am using QE 6.2.1 compiled on JSSC RAS MVS-10P supercomputer (I used Intel MKL and ifc to compile the binaries). After starting NEB it fails in less than an hour without any fair reason. <br>So I installed QE locally (AMD FX-8150/32 Gb RAM (no swap!) under Linux Mint 17, I used gcc and gfortran, also blas/lapack/fftw installed in the system). And the same problems.<br><br> initial path length = 10.9146 bohr<br> initial inter-image distance = 1.5592 bohr<br><br> string_method = neb<br> restart_mode = from_scratch<br> opt_scheme = quick-min<br> num_of_images = 8<br> nstep_path = 150<br> CI_scheme = no-CI<br> first_last_opt = F<br> use_freezing = F<br> ds = 1.0000 a.u.<br> k_max = 0.1000 a.u.<br> k_min = 0.1000 a.u.<br> suggested k_max = 0.6169 a.u.<br> suggested k_min = 0.6169 a.u.<br> path_thr = 0.0500 eV / A<br><br> ------------------------------ iteration 1 ------------------------------<br><br> tcpu = 2.1 self-consistency for image 1<br>--------------------------------------------------------------------------<br>mpirun noticed that process rank 3 with PID 19047 on node FX8150 exited on signal 9 (Killed).<br>--------------------------------------------------------------------------<br><br>PW computations of structures used as 1st and last images have no problems.<br>What can be possible reasons of such fails? <br><br><br>
<br>Best regards,<br>Denis E. Zavelev<br>Research assistant, PhD Chem.<br>Laboratory of catalytic nanotechnologies<br>TIPS RAS<br></BODY></HTML>