Error Termination In Ntrerr Ntrerr Called From Fileio
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NtrErr: NtrErr called from FIOCnC? I am trying to optimizing the 24 atoms file by using the Gaussian 03, but I am getting fileio operation on non-existent file. this error in mp2 method "Error termination in NtrErr: NtrErr called l103.exe error in gaussian from FIOCnC"my input file path is. %mem=1GB# mp2/6-311++g(d,p) opt=(maxcycle=2048)freq scf=(qc,maxcycle=2048) maxdisk=100gb Can anyone explain what is wrong? error in internal coordinate system Topics Atoms × 305 Questions 102 Followers Follow Gaussian × 887 Questions 300 Followers Follow PLS × 333 Questions 172 Followers Follow MEMS × Topic pending review Follow
Gaussian Maxcycle
Filing × Topic pending review Follow Jul 19, 2014 Share Facebook Twitter LinkedIn Google+ 0 / 0 All Answers (5) Tam Mai · Institute for Computational Science and Technology, Ho Chi Minh City Hi, You can see the discussion about your problem at https://www.researchgate.net/post/DFT_computes_but_MP2_gives_error2 Jul 21, 2014 Attada Yerrayya · Indian Institute of Technology Madras I gaussian errors had the same problem, I need to do my DFT calculations with cbs-qb3. I had no problems while I was calculating the same molecule at B3LYP/6-31G* . But at cbs-qb3 level i got some errors. can anyone help the end of the file it is showing like this Error termination via Lnk1e in /sware/g09/l502.exe May 1, 2016 Csongor Matyas · Memorial University of Newfoundland I don't think this is a memory problem, since I'm trying to get the energy of a single oxigen atom with uhf and it fails with the same error message. Jun 23, 2016 Csongor Matyas · Memorial University of Newfoundland As Tam Mai-s link says (Ace-Net): "This typically happens when you try to retrieve something from the checkpoint file (Opt=ReadFC or guess=read or geom=allcheck/modify) that is not there, either because you did not calculate it previously, or you ran out of disk space/time in the middle of a job and the information needed wasn't written to the checkpoint file. " So yes i
for your reply.Well, after remaking the imput (in this case in cartesians to avoid the ghost atoms), I have error message 2070 gaussian fixed the problem but I don't have clear why it
Housian Error
was the solution.Here is the problematic imput file:-------------------------------------------------------------------------------------------------------------------------%chk=/data1/diego/GAU/metals/palladium/Pd1hcpx.chk%mem=20GB%nproc=8# MP2/GENecp geom=connectivity scf=(maxcycle=500, qc) guess=read counterpoise=2 maxdisk=50GBTitle
Hessian Error
Card Required0 1Pd(Fragment=1) -0.08140700 0.03787500 -0.00549500O(Fragment=1) -1.97461900 -0.99338100 -0.06543100O(Fragment=1) 1.81180500 1.06913100 0.05444000O(Fragment=1) 0.86489800 -1.70544900 0.09890800O(Fragment=1) -1.02771300 1.78119900 -0.10989800H(Fragment=1) -2.38699000 -1.26562000 -0.87355800H(Fragment=1) -2.46575500 -1.21329400 0.71409400H(Fragment=1) 2.30294000 https://www.researchgate.net/post/Error_termination_in_NtrErr_NtrErr_called_from_FIOCnC2 1.28904400 -0.72508400H(Fragment=1) 2.22417600 1.34137000 0.86256800H(Fragment=1) 1.18280000 -1.98870600 0.95001100H(Fragment=1) -1.42728100 2.11870900 0.68515200H(Fragment=2) 3.82319200 -1.61126300 -0.66318300H(Fragment=2) 3.09668700 -1.62449400 -0.521375001 4 1.0 5 1.02 6 1.0 7 1.03 8 1.0 9 1.04 10 1.05 11 1.0678910111213O H 06-31G******Pd 0lanl2dz****Pd 0lanl2dz----------------------------------------------------------------------------------------------------------------------------As mentioned, the calculation starts without problems but after the first SCF cycle the process http://www.ccl.net/chemistry/resources/messages/2010/04/27.002-dir/index.html fail with "Error termination in NtrErr"The problem was fixed by removing the "qc" keyword from the keywords line. But Why?Are there any inconsistency with the use of the QC algorithm and the counterpoise procedure?Thanks again.Regards.Diego UPV-ITQ Spain. *************From: Mahmoud A. A. Ibrahim m.ibrahim|compchem.net
interpret. Something as simple as a "file not found" can seem baffling and cryptic. Here is a collection of errors and their translations: Gaussian Error Translation to English Error http://rsc.anu.edu.au/~mcoote/software.php termination in NtrErr: ntran open failure returned to fopen. Segmentation fault Can't open a file. Internal consistency error detected in FileIO for unit 1 I= 4 J=0 I Fail= 1. http://muchong.com/html/201106/3329490.html Gaussian is limited to 16 GB of scratch space on the 32-bit nodes. Out-of-memory error in routine UFChkP (IEnd= 12292175 MxCore= 6291456) Use %Mem=12MW to provide the minimum amount of error in memory required to complete this step. Error termination via Lnk1e at Thu Feb 2 13:05:32 2006. Default memory (6 MW, set in $GAUSS_MEMDEF) is too small for unfchk. galloc: could not allocate memory.: Resource temporarily unavailable Not enough memory. Out-of-memory error in routine... Not enough memory. End of file in GetChg. Error termination via Lnk1e ... Not enough memory. IMax=3 error termination in JMax=2 DiffMx= 0.00D+00 Unable to allocate space to process matrices in G2DrvN: NAtomX= 58 NBasis= 762 NBas6D= 762 MDV1= 6291106 MinMem= 105955841. Gaussian has 6 MW free memory (MDV1) but requires at least 106 MW (MinMem). Estimate disk for full transformation -677255533 words. Semi-Direct transformation. Bad length for file. MaxDisk has been set too low. Error termination in NtrErr: NtrErr Called from FileIO. The calculation has exceeded the maximum limit of maxcyc. Erroneous read. Read 0 instead of 6258688. fd = 4 g_read Disk quota or disk size exceeded. Could also be disk failure or NFS timeout. Erroneous write. Write 8192 instead of 12288. fd = 4 orig len = 12288 left = 12288 g_write Disk quota or disk size exceeded. Could also be disk failure or NFS timeout. PGFIO/stdio: Permission denied PGFIO-F-/OPEN/unit=11/error code returned by host stdio - 13. File name = /gaussian/Gau-#####.inp In source file ml0.f, at line number 177 The user does not have write permission for $GAUSS_SCRDIR. Choosing A Number Of Processors Leaf on Thu Mar 17 08:11:32 2011 The following are copied from http://biowulf.nih.gov/apps/
ÎÒ×öÒ»·Ö×Ó¶¯Á¦Ñ§Ä£ÄâµÄ×÷Òµ£¬ÊäÈëÎļþÈçÏ %mem=8GB %nprocshared=8 #p uff admp=(stepsize=2000,maxpoints=50) opt 0 1 C -3.29066264 -0.09035370 -0.00118279 H -2.75749889 -1.01805862 -0.00118279 H -4.36066264 -0.09035370 -0.00118279 C -2.61538833 1.08462360 -0.00118279 H -3.14855207 2.01232852 -0.00118279 C -1.07538833 1.08462360 -0.00118279 H -0.54222458 1.70730215 0.68650016 C -0.39314493 0.29868186 -0.86917275 H 0.62253821 0.03291952 -0.66263427 C -1.07467532 -0.21324751 -2.15176569 H -0.98893531 -1.24391825 -2.42611303 C -1.78264268 0.63716208 -2.93416763 H -2.78904276 0.40247595 -3.21162268 C -1.13646954 1.94580073 -3.42561971 H -1.75482230 2.76076281 -3.73927030 C 0.21264455 2.06876172 -3.46220936 H 0.68349045 2.95206144 -3.08407480 C 1.07100880 0.93330175 -4.05003711 H 1.97863923 0.64405219 -3.56275722 C 0.68076278 0.29918632 -5.18236776 H -0.22586389 0.58401219 -5.67410175 H 1.28133147 -0.48901153 -5.58605253 ×îºóÏÔʾ´íÎóΪ Number 701 989 993 997 998 Base 89271 46842 66842 67042 67512 End 100194 66842 67042 67512 67712 End1 100194 66842 67042 67512 67712 Wr Pntr 100194 66842 67042 67512 67712 Rd Pntr 89271 46842 66842 67042 67512 Length 10923 20000 200 470 200 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 65536 FType=2 FMxFil=10000 Number 0 Base 40448 End 65536 End1 65536 Wr Pntr 40448 Rd Pntr 40448 Length 25088 Error termination in NtrErr: NtrErr Called from FileIO. ²éÁËһЩÌû×Ó£¬ÓÐ˵ÊÇ´ÅÅ̿ռ䲻¹»£¬ÎÒÏëÓ¦¸Ã²»ÖÁÓÚ°É¡£ÓеÄ˵ÊÇchkÎļþÕÒ²»µ½£¬ÎÒѹ¸ù¾ÍûÓÐÐèÒª¶ÁÈ¡chkÂËùÒÔÓ¦¸ÃÒ²²»ÊÇÕâÖÖ´íÎó°É¡£Çó¸ßÊÖÖ¸µã£¬ÒÔ½âÎÒÐÄÖÐÃÔ»ó¡£ÏàÓ¦µÄlogÔÚ¸½¼þÖС£cis-cis.log ɾ³ý¾Ù±¨´ËÐÅÏ¢ Óû§ÆÀÂÛ kaegi ÎÒ²ÂÊDz»ÊÇÎÒÓ÷Ö×ÓÁ¦³¡·½·¨¼ÆË㣬ÊäÈë¸ñʽ²»¶Ô£¿Ó¦Ö¸¶¨Ô×ÓµÄÔÓ»¯ÀàÐÍ£¿ fatpig8832 ÄãûÓÐÖ¸¶¨chkÎļþ£¬ÔÚÊäÈëÎļþ¿ªÍ·Ó¦¸ÃÒª¼ÓÒ»ÐÐ %chk=abc abcÊÇÄãÖ¸¶¨µÄÎļþÃû ÎÞÂÛÄãÒª²»Òª´ÓchkÎļþ¶Á¶«Î÷£¬×ÜÒªÖ¸¶¨µÄ... kaegi Originally posted by fatpig8832 at 2011-06-23 16:44:29: ÄãûÓÐÖ¸¶¨chkÎļþ£¬ÔÚÊäÈëÎļþ¿ªÍ·Ó¦¸ÃÒª¼Ó