From dirk@rulglj.LeidenUniv.nl Fri Oct 29 08:45:36 1993 Received: from rulway.LeidenUniv.nl for dirk@rulglj.LeidenUniv.nl by www.ccl.net (8.6.1/930601.1506) id IAA03716; Fri, 29 Oct 1993 08:11:12 -0400 Received: from rulglj.LeidenUniv.nl by rulway.LeidenUniv.nl with SMTP id AA18266 (5.65c+/IDA-1.4.4 for <@rulway.LeidenUniv.nl:CHEMISTRY@ccl.net>); Fri, 29 Oct 1993 14:11:05 +0200 Received: by rulglj.LeidenUniv.nl (920330.SGI/920502.SGI) for @rulway.LeidenUniv.nl:CHEMISTRY@ccl.net id AA27267; Fri, 29 Oct 93 13:08:52 -0700 Date: Fri, 29 Oct 93 13:08:52 -0700 From: dirk@rulglj.LeidenUniv.nl (Dirk Huckriede) Message-Id: <9310292008.AA27267@rulglj.LeidenUniv.nl> To: CHEMISTRY@ccl.net Subject: Gaussian92 & NQS problem Hello Netters, Does someone out there have any experience in the combination Gaussian92 and (Monsanto) NQS. I can run a Gaussian92 job interactively, but when I submit the same job to our NQS, the job starts but gets killed (allmost) instantly. Does this have something to do with the links which get started subsequently or what ? Any help will be very much appreciated ! ------------------------------------------------------------------------------ Dirk Huckriede Conformational Analysis Group Gorlaeus Laboratories Leiden University P.O. Box 9502 Phone : +31 71 274505 2300 RA Leiden Fax : +31 71 274488 The Netherlands E-mail : dirk@rulglj.leidenuniv.nl ------------------------------------------------------------------------------ "to be or nut^H^H^H -- sh^Gt, how do I delete..^?^?^? Oh No Oh NO^D^D^D -- How do I get out of this thing anyway^C^C^C Kill it^Z^Z^Z (mumble mumble) Bus error (core dumped) ------------------------------------------------------------------------------ From berkley@wubs.wustl.edu Fri Oct 29 12:45:39 1993 Received: from wugate.wustl.edu for berkley@wubs.wustl.edu by www.ccl.net (8.6.1/930601.1506) id LAA05711; Fri, 29 Oct 1993 11:49:24 -0400 Received: by wugate.wustl.edu (5.67a+/WUSTL-0.3) with SMTP id AA04490; Fri, 29 Oct 1993 10:49:23 -0500 Received: by wubs.wustl.edu; (5.65/1.1.8.2/14Oct93-1217PM) id AA02406; Fri, 29 Oct 1993 10:51:53 -0500 Date: Fri, 29 Oct 1993 10:51:53 -0500 From: "Mr. Berkley Shands" Message-Id: <9310291551.AA02406@wubs.wustl.edu> To: chemistry@ccl.net Subject: Current Benchmarks As is my usual policy, these benchmarks are provided FYI. Receptor (TM - Tripos Associates) Beta Release version V2.4 timings for the ACE series. Uniform distance space scanning at 0.05A maximum increment with Adaptive Scanning in modified mode applied. All bonds Adaptively scanned. Minimum scan factor 0.45 degrees, maximum scan factor 2.81 degrees. ******************************************************************************* Benchmarks of the complete ACE series of 71 molecules Modified scan factors ******************************************************************************* Elapsed Child_CPU System_CPU Chargable Forks Ratio ======= ========= ========== ========= ===== ===== 979 912.880 37.650 887.840 7 0.937 SGI Indigo 48Mb -O2 (R3K/33Mhz) 926 855.010 55.830 829.661 7 0.929 SGI 4d/380s 128Mb -O2 (R3K/33Mhz) 740 587.350 9.200 557.883 7 0.805 DEC 3K/300L AXP 32Mb STD "CC" -O2 726 562.350 11.650 533.950 7 0.785 DEC 3K/300L AXP 32Mb GEM "CC" -O4 661 558.133 5.083 541.450 7 0.852 E&S ESV M120 -O2 (R3K/45Mhz) 783 472.460 8.340 461.310 7 0.606 SGI Indigo2 64Mb -O2 -mips2 (R4K/50Mhz) 481 453.650 3.917 430.500 7 0.953 DEC 3K/300 AXP 32mb STD "CC" -O2 411 381.400 4.100 363.817 7 0.939 DEC 3K/300 AXP 32mb GEM "CC" -O4 ******************************************************************************* Notes: Sun systems (SLOWLARIS) are not supported - No POSIX, No ANSI-C, No laundry :-) (Solaris 2.2+X11R5) on a SparcServer 2000 (dual 10/51's) Bad include files, no Motif (Gee, I wonder why :-), C compiler objects to prototype constructs. No "strerror" prototype. IBM systems (AIX) are not supported - Very Bad Attitude, Compiler bugs (3.2.1) Code compiles, but runtime fails due to optimizer bugs. Non-ansi (non-prototyped) code runs. We threw out our RS/6000's as too expensive and not reliable. The "GEM" compiler is in save set CMPDEVENH on the OSF/1 CD. The "STD" compiler is the default "CC" for OSF/1. "Child_CPU" is the recorded total CPU for all forked processes, including overhead and I/O. "Elapsed" is the recorded elapsed time from command line parsing to the exit of the last child processes. "System_CPU" is the recorded UNIX system overhead from the times() function "Chargable" is the algorithmic chargable time from initial rotations to termination (child process CPU) *****************************************************************************