From owner-chemistry $#at#$ ccl.net Mon Jun 8 02:26:01 2009 From: "Arvydas Tamulis tamulis*o*itpa.lt" To: CCL Subject: CCL: Problems with ORCA Message-Id: <-39464-090608022243-8517-Go2tmmv4z0ex0XKpXuupvA]*[server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Mon, 8 Jun 2009 08:43:56 +0300 (EEST) MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis]*[itpa.lt] Dear Colleagues, When trying to run MPI Orca SCF calculation on same multi-core server, SCF ends up with error message that it can't access .GBW file. Question is if it's possible to use same directory as scratch directory for parallel Orca calculation, when all parallel SCF calculation processes access same data? This above problem is on Intel Xeon 8 cores server and using the appropriate version of ORCA. Sometimes on AMD64 8 cores server with AMD ORCA version we obtaining result which is corrupted. Maybe origin of this corruption is coming from the above described problem? ------------------------------------------------------------------- CD SPECTRUM ------------------------------------------------------------------- State Energy Wavelength R MX MY MZ (cm-1) (nm) (1e40*sgs) (au) (au) (au) ------------------------------------------------------------------- 1 -0.0 -90066368839371800576.0 -0.00000 -0.00000 -0.00000 0.00000 2 0.0 443697243141010948096.0 0.00000 0.00000 -0.00000 -0.00000 3 0.0 22813909805381799936.0 -0.00000 -0.00000 0.00000 0.00000 4 0.0 15867989671719761920.0 0.00000 0.00000 0.00000 -0.00000 5 0.0 13284546321436213248.0 0.00000 0.00000 -0.00000 -0.00000 6 0.0 5933787844289631232.0 -0.00000 0.00000 -0.00000 0.00000 7 0.0 2823038586214064128.0 0.00000 -0.00000 -0.00000 -0.00000 8 0.0 1755309658072443392.0 -0.00000 0.00000 -0.00000 -0.00000 9 0.0 1533138598263405568.0 -0.00000 -0.00000 0.00000 0.00000 10 0.0 1356227485917171456.0 -0.00000 -0.00000 0.00000 0.00000 11 18834.7 530.9 -8.72536 -0.00266 0.00458 0.08674 12 18997.0 526.4 -2.22650 0.03580 -0.00807 0.03564 13 19434.8 514.5 0.29907 0.08593 -0.01122 0.02892 14 20038.4 499.0 0.00000 0.00000 -0.00005 0.00010 15 20066.8 498.3 0.00000 -0.00000 -0.00003 0.00002 16 20294.2 492.8 0.00005 0.00001 -0.00016 0.00036 17 20648.0 484.3 -1.56080 0.00363 0.00168 -0.03702 18 23540.9 424.8 -4.02444 -0.02716 0.24427 0.11972 19 25766.8 388.1 64.76382 0.14545 0.04547 0.74386 20 26321.8 379.9 0.73897 0.03049 -0.00199 -0.01965 21 28066.8 356.3 -55.09782 -0.27694 0.02802 0.24577 22 30719.1 325.5 71.12387 0.16317 -0.15543 0.17809 23 33748.6 296.3 0.01819 -0.00290 0.00340 0.00325 24 34480.6 290.0 0.07716 0.00565 -0.01883 -0.00690 25 35288.4 283.4 0.00053 0.00250 0.00002 -0.00179 With best regards, Arvydas http://www.itpa.lt/~tamulis/