From owner-chemistry@ccl.net Sun Apr 5 05:33:01 2015 From: "Salter-Duke, Brian James - brian.james.duke*|*gmail.com" To: CCL Subject: CCL:G: Error termination in NtrErr: NtrErr called from FIOCnC. Message-Id: <-51217-150405050904-20201-2Hv3/C18EXt/SK4uSNeBIQ#,#server.ccl.net> X-Original-From: "Salter-Duke, Brian James -" Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Sun, 5 Apr 2015 19:08:51 +1000 MIME-Version: 1.0 Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke(!)gmail.com] Two points:- 1. I can not imagine that this molecule with this basis set needs 16 245MW rwf files. 2. The %rwf has to be a single line no longer than I think 72 characters (it may be 80). So just try %rwf=1,245mw,2,245mw,3,245mw,4,245mw,5,245mw,6,245mw,7,245mw,8,245mw and I do not think it will use all 8. Changing the names of the files to a single character is the usual trick to get as many as possible files on to one line. Brian. On Sat, Apr 04, 2015 at 07:27:09PM -0400, Samuel Stenberg samuel.stenberg,hotmail.com wrote: > > Sent to CCL by: "Samuel Stenberg" [samuel.stenberg..hotmail.com] > Hi all, > i recently began a project which requires me to use Gaussian which i'm > completely new to. My molecule is a 12-atom aromatic compund. > When calculating frequencies i get an error. I've already tried to split > the rwf files but i didnt work (Gaussian only uses the 3 or 4 first rwf- > files when each are set to 245MW). I've also done the optimization first > and used the coordinates for the optimized structure in my frequency > calculation. From googling it seems that it may be a memory related > issue. > > Help is much appreciated! > Best Regards > Samuel Stenberg, samuel.stenberg|,|hotmail.com > > > My input: > %rwf=1,245mw,2,245mw,3,245mw,4,245mw,5,245mw,6,245mw,7,245mw,8,245mw,9,24 > 5mw,10,245mw,11,245mw,12,245mw,13,245mw,14,245mw,15,245mw,16,245mw > %NoSave > %Mem=2GB > %NProcShared=2 > # MP2/6-31+G(d,p) SCRF=(PCM) Freq > > 35bp > > -1 1 > C -3.2069032695 2.093036374 0.00000 > C -4.3928853257 1.2850156231 0.00000 > C -4.3028232586 -0.100608651 0.00000 > C -3.0953298844 -0.8048695314 0.00000 > C -1.9455609725 -0.0098505796 0.00000 > C -1.9623045163 1.3785964676 0.00000 > O -3.2567948408 3.388873012 0.00000 > H -5.3571860285 1.778404332 0.00000 > Br -5.9232347798 -1.1219990705 0.00000 > H -3.0537797672 -1.8840510286 0.00000 > Br -0.2514128108 -0.903625519 0.00000 > H -1.0387945458 1.9446685712 0.00000 > > > > > Last lines of my output file: > > Internal consistency error detected in FileIO for unit 1 I= 9 J= 0 > IFail= 1 . > > > dumping /fiocom/, unit = 1 NFiles = 101 SizExt = 524288 WInBlk = > 512 > defal = T LstWrd = -1786767872 FType=2 FMxFil=10000 > > Number 0 0 0 0 0 > 0 0 0 > Base 123523752 5164032 7871973 125952 7537664 > 5424640 1209 76896 5192192 > End 123524096 5164544 7958016 177152 7588842 > 5613056 1216 95744 5211648 > End1 123524096 5164544 7958016 177152 7588842 > 5613056 1216 95744 5211648 > Wr Pntr 123523752 5164032 7871973 125952 7537664 > 5424640 1187 82464 5192192 > Rd Pntr 123523752 5164032 7871973 125952 7537664 > 5424640 1187 82464 5192192 > Length 344 512 86043 51200 51178 > 188416 7 18848 19456 > > Number 0 22 23 501 502 > 503 507 508 > Base -1787292160 8006656 28959744 23552 41472 > 96256 96768 117248 > End -1786767872 28959562 114762913 24552 43849 > 96317 96875 117263 > End1 -1786767872 28959744 114763264 24576 44032 > 96768 97280 117760 > Wr Pntr 123523752 8006656 28959744 23552 41472 > 96256 96768 117248 > Rd Pntr 123523752 8006656 114762913 23552 41472 > 96256 96768 117248 > Length 524288 20952906 85803169 1000 2377 > 61 107 15 > > Number 511 514 515 516 517 > 518 520 521 > Base 102400 5019136 4924928 4854272 5160448 > 5089792 1 20832 111104 > End 103104 5042572 5018672 4924580 5163040 > 5160100 1 20837 111139 > End1 103424 5042688 5019136 4924928 5163520 > 5160448 1 21344 111616 > Wr Pntr 102400 5019136 4924928 4854272 5160448 > 5089792 1 20832 111104 > Rd Pntr 102400 5019136 4924928 4854272 5160448 > 5089792 1 20832 111104 > Length 704 23436 93744 70308 2592 > 70308 5 35 > > Number 522 523 524 526 528 > 530 532 534 > Base 5188096 5163520 5212160 5306880 5259264 > 5164544 52 83328 5353984 > End 5188528 5163952 5258816 5353536 5282700 > 5187980 53 06764 5377420 > End1 5188608 5164032 5259264 5353984 5282816 > 5188096 53 06880 5377536 > Wr Pntr 5188096 5163520 5212160 5306880 5259264 > 5164544 52 83328 5353984 > Rd Pntr 5188312 5163520 5258816 5306880 5259264 > 5164544 52 83328 5353984 > Length 432 432 46656 46656 23436 > 23436 23436 23436 > > Number 536 538 545 547 548 > 551 552 559 > Base 5377536 5401088 5189120 5190144 5636608 > 110080 1 09056 114176 > End 5400972 5424524 5189134 5190576 5683264 > 110105 1 09080 114177 > End1 5401088 5424640 5189632 5190656 5683712 > 110592 1 09568 114688 > Wr Pntr 5377536 5401088 5189120 5190144 5636608 > 110080 1 09056 114176 > Rd Pntr 5377536 5401088 5189134 5190144 5636608 > 110080 1 09056 114176 > Length 23436 23436 14 432 46656 > 25 24 1 > > Number 562 563 565 569 571 > 575 577 579 > Base 103424 5282816 116736 5188608 5613056 > 97792 1 15712 109568 > End 108961 5282924 116876 5188609 5636492 > 102054 1 15738 109592 > End1 109056 5283328 117248 5189120 5636608 > 102400 1 16224 110080 > Wr Pntr 103424 5282816 116736 5188608 5613056 > 97792 1 15712 109568 > Rd Pntr 103424 5282816 116736 5188608 5613056 > 97792 1 15712 109568 > Length 5537 108 140 1 23436 > 4262 26 24 > > Number 580 581 582 583 584 > 585 588 589 > Base 113152 116224 115200 114688 117760 > 5191168 74 67008 114763264 > End 114016 116688 115524 114695 117832 > 5191834 75 37316 115677268 > End1 114176 116736 115712 115200 118272 > 5192192 75 37664 115677696 > Wr Pntr 113152 116224 115200 114688 117760 > 5191168 74 67008 114763264 > Rd Pntr 113152 116224 115200 114688 117760 > 5191168 74 67008 114763264 > Length 864 464 324 7 72 > 666 70308 914004 > > Number 590 591 592 593 594 > 596 598 603 > Base 115677696 118420992 121695744 122609748 116592128 > 117506560 44032 121344 > End 116591700 118782249 122609748 123523752 117506132 > 118420564 44034 121345 > End1 116592128 118782464 122609748 123523752 117506560 > 118420992 44544 121856 > Wr Pntr 115677696 118420992 121695744 122609748 116592128 > 117506560 44032 121344 > Rd Pntr 115677696 118420992 121695744 122609748 117506132 > 118420564 44032 121344 > Length 914004 361257 914004 914004 914004 > 914004 2 1 > > Number 605 606 607 619 631 > 634 651 656 > Base 121856 5211648 5189632 118272 7363584 > 7958016 1253 43744 7438848 > End 121857 5211756 5189740 120053 7438370 > 8006285 1271 63328 7466978 > End1 122368 5212160 5190144 120320 7438848 > 8006656 1271 63392 7467008 > Wr Pntr 121856 5211648 5189632 118272 7363584 > 7958016 1271 63328 7438848 > Rd Pntr 121856 5211648 5189632 118272 7363584 > 7958016 1253 43744 7438848 > Length 1 108 108 1781 74786 > 48269 18 19584 28130 > > Number 657 658 670 674 685 > 694 695 698 > Base 118782464 5683712 111616 97280 5042688 > 5190656 1 20320 110592 > End 120976604 7363328 112789 97380 5089344 > 5191088 1 20720 110664 > End1 120976896 7363584 113152 97792 5089792 > 5191168 1 20832 111104 > Wr Pntr 118782464 5683712 111616 97280 5042688 > 5190656 1 20320 110592 > Rd Pntr 118782464 5683712 112789 97280 5042688 > 5190656 1 20320 110592 > Length 2194140 1679616 1173 100 46656 > 432 400 72 > > Number 710 711 754 755 989 > 991 992 993 > Base 122368 7588842 7714508 177152 24576 > 37888 37376 23040 > End 125743 7714508 7871973 4853832 37076 > 41169 37381 23140 > End1 125952 7714508 7871973 4854272 37376 > 41472 37888 23552 > Wr Pntr 122368 7588842 7714508 177152 24576 > 37888 37376 23040 > Rd Pntr 122368 7588842 7714508 177152 24576 > 41169 37381 23140 > Length 3375 125666 157465 4676680 12500 > 3281 5 100 > > Number 994 995 996 997 998 > 999 9993 9994 > Base 20480 22528 21504 22016 20992 > 44544 7789 76768 302784000 > End 20510 22538 21604 22233 21192 > 95796-17872 92416 778976304 > End1 20992 23040 22016 22528 21504 > 96256-17872 92160 778976768 > Wr Pntr 20480 22528 21504 22016 20992 > 44544 7789 76768 302784000 > Rd Pntr 20510 22538 21604 22225 21192 > 45796 7789 76768 302784000 > Length 30 10 100 217 200 > 51252 17286 98112 476192304 > > Number 9995 9996 9997 9998 9999 > Base 300964352 299867136 298769920 127163392 123524096 > End 302783936 300964206 299866990 298769730 125343680 > End1 302784000 300964352 299867136 298769920 125343744 > Wr Pntr 302783936 300964206 299866990 298769730 125343680 > Rd Pntr 301461368 299867136 298769920 127163392 125343680 > Length 1819584 1097070 1097070 171606338 1819584 > > > dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 0 WInBlk = > 512 > defal = F LstWrd = 116736 FType=2 FMxFil=10000 > > Number 0 508 522 536 538 > 634 998 > Base 116268 20480 20695 69396 92832 > 21127 20495 > End 116736 20495 21127 92832 116268 > 69396 20695 > End1 116736 20495 21127 92832 116268 > 69396 20695 > Wr Pntr 116268 20480 20695 69396 92832 > 21127 20495 > Rd Pntr 116268 20480 20695 69396 92832 > 21127 20495 > Length 468 15 432 23436 23436 > 48269 200 > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = > 512 > defal = T LstWrd = 65536 FType=2 FMxFil=10000 > > Number 0 > Base 20480 > End 65536 > End1 65536 > Wr Pntr 20480 > Rd Pntr 20480 > Length 45056 > Error termination in NtrErr: > NtrErr called from FIOCnC. > > samuel.stenberg|,|hotmail.com> -- Brian Salter-Duke (Brian Duke) Brian.Salter-Duke-.-monash.edu Adjunct Associate Professor Monash Institute of Pharmaceutical Sciences Monash University Parkville Campus, VIC 3052, Australia From owner-chemistry@ccl.net Sun Apr 5 21:23:01 2015 From: "Julia Rice jrice..us.ibm.com" To: CCL Subject: CCL: Pacifichem 2015 Message-Id: <-51218-150405210001-26519-jaRMt2Lxnfm0DFxJjsoppQ**server.ccl.net> X-Original-From: "Julia Rice" Date: Sun, 5 Apr 2015 20:59:58 -0400 Sent to CCL by: "Julia Rice" [jrice:+:us.ibm.com] We welcome contributed talks and poster presentations at the following Symposium in Pacifichem2015. Symposium title: Challenges and Opportunities for Exascale Computational Chemistry (#184) http://www.pacifichem.org/symposiadesc2015/c_symp_184.htm Area: Physical, Theoretical & Computational Dates: from Friday PM (Dec 18) to Sunday AM (Dec 20), 2015. Place: Hawaii Convention Center, Honolulu, Hawaii, USA Deadline for abstract submission: April 15 (Wed), 2015 http://www.pacifichem.org/congress-details/abstracts/ Symposium format: Oral presentations and a poster session Confirmed Speakers: Dmitri Fedorov (Japan) Julian Gale (Australia) Giulia Galli (USA) Jason Goodpaster (USA) Jeff Hammond (USA) Kimihiko Hirao (Japan) Stephan Irle (Japan) Karol Kowalski (USA) Shuhua Li (China) Alan Mark (Australia) Susumu Okazaki (Japan) Ursula Rothlisberger (Switzerland) Mark Stevens (USA) Tjerk Straatsma (USA) Ed Valeev (USA) Scope: New computer hardware and software will allow the study of previously unaddressed areas of chemistry and problems for which accurate treatments have been challenging due to size, complexity or time scale. Examples include enzyme chemistry, cell signaling, photosynthesis, battery chemistry and energy storage. On the desktop, personal computers will soon have hundreds of processing elements, high performance graphics accelerators will merge with general-purpose processors, and power consumption will become a central part of algorithm design. At the "Super Computer Centre", millions of processing elements will be combined to enable 10**18 (exascale) computations per second. The purpose of this symposium is to bring experts in computational chemistry method development together with those in computer hardware and software, and others from the forefront of chemistry, material science and biology to discuss the new hardware trends that the method developers should be aware of, the programming tools they will need, and the grand challenge problems they should address. Topics include the exploitation of multiscale methods and advanced sampling to address complex chemical phenomena, and the use of new computer languages as a means of hiding the complexity of emerging architectures. Julia Rice & William Swope (IBM Almaden Research Center) Alistair Rendell (Australian National University) Yuko Okamoto (Nagoya University)