<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" id="yui_3_16_0_ym19_1_1539772736272_20755" style="display: block;"><div style="font-family: times new roman, new york, times, serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1539772736272_20754"><div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1539772736272_20753"><br> <div class="y_msg_container" id="yui_3_16_0_ym19_1_1539772736272_20762"><div id="yiv4021297702"><div id="yui_3_16_0_ym19_1_1539772736272_20761"><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;" id="yui_3_16_0_ym19_1_1539772736272_20760"><div id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4628">Dear developers and users</div><div id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4740"><br></div><div id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4741" dir="ltr">I have a problem regarding the job script used to send the calculation to the queuing system. I know that the formal job script for SRUM system is similar to the one provided in the link here. <a rel="nofollow" target="_blank" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html" id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_5013" class="yiv4021297702">http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html</a></div><div dir="ltr" id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4810"><br></div><div dir="ltr" id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_5001">However the job runs with a simple script as below. Can someone tell me if there is anything wrong with the results from the second script?</div><div dir="ltr" id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4946"><br></div><div dir="ltr" id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4912"><i id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4971">#!/bin/bash<br id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4935">#SBATCH --nodes=1<br id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4937">#SBATCH --ntasks-per-node=8<br id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4938">#SBATCH --mem=1000<br id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4939">#SBATCH --time=00-04:00 # time (DD-HH:MM)<br id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4940"><br id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4941">module use /home/$USER/modulefiles<br id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4942">module load wien2k/18.2<br id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4943"><br id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4944">runsp_lapw -p -i 40 -ec 0.0001</i><br></div><div dir="ltr" id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4945"><br></div><div dir="ltr" id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4972"><br></div><div dir="ltr" id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4969"><br></div><div dir="ltr" id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4970"><br></div><div dir="ltr" id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4911">Thank you for your attention</div><div dir="ltr" id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4877"><br></div><div dir="ltr" id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4910">Daya<br></div></div></div></div><br><br></div> </div> </div> </div></div></body></html>