From lotfi.belkhiri at umc.edu.dz Thu Jan 27 13:15:14 2022 From: lotfi.belkhiri at umc.edu.dz (Belkhiri, lotfi) Date: Thu, 27 Jan 2022 13:15:14 +0100 Subject: [ADF-LIST] forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write Message-ID: Dear SCM support Team, I was trying to run a single point calculation using HS/BS recipe for a large organometallic system with files which I am attaching here. The HS and another BS1 (attached) seem working well; the BS job is generated from HS run, as done for BS1, in order to simulate magnetic exchange coupling J. We're currently carrying such calculations, and this is for the 1st time we get such an issue with a BS job. I can't figure out what is exactly wrong in my BS input file that needs to be modified? Any link to reach the input files would be very appreciated. Warmly Lotfi u7980 since 2000s Pr. Lotfi Belkhiri Head of In Silico Group in Computer-Aided Drug Design (CADD) Research Center on Pharmaceutical Sciences CRSP. (www. crsp.dz) Head of Theoretical & Computational Chemistry TCC Group - LPMS Chemistry Department - Fundamental Sciences Faculty Mentouri University - Constantine 1 (UFMC) - Algeria www.umc.edu.dz ORCID: 0000-0002-6093-6965 Identifying Scopus: 9839414400 Chair of Algerian Theoretical Chemistry Network https://sites.google.com/site/algeriantheochem/home Mob. +213 781 088 541 -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: L7_fc_BS.run Type: application/octet-stream Size: 6515 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... 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Name: L7_fc_BS1.logfile Type: application/octet-stream Size: 24130 bytes Desc: not available URL: From abdou.boucekkine at univ-rennes1.fr Thu Jan 27 13:33:33 2022 From: abdou.boucekkine at univ-rennes1.fr (Abdou Boucekkine) Date: Thu, 27 Jan 2022 13:33:33 +0100 (CET) Subject: [ADF-LIST] forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write In-Reply-To: References: Message-ID: <555184407.25315747.1643286813767.JavaMail.zimbra@univ-rennes1.fr> Hi Lotfi, I do not understand what is your problem. It is not clearly written in your email. Bye. De: "lotfi Belkhiri" ?: "ADF discussion list" , "SCM support" Envoy?: Jeudi 27 Janvier 2022 13:15:14 Objet: [ADF-LIST] forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write Dear SCM support Team, I was trying to run a single point calculation using HS/BS recipe for a large organometallic system with files which I am attaching here. The HS and another BS1 (attached) seem working well; the BS job is generated from HS run, as done for BS1, in order to simulate magnetic exchange coupling J. We're currently carrying such calculations, and this is for the 1st time we get such an issue with a BS job. I can't figure out what is exactly wrong in my BS input file that needs to be modified? Any link to reach the input files would be very appreciated. Warmly Lotfi u7980 since 2000s Pr. Lotfi Belkhiri Head of In Silico Group in Computer-Aided Drug Design (CADD) Research Center on Pharmaceutical Sciences CRSP. ( [ http://www.facebook.com/CRSP.Constantine/(provisional | www. ] [ http://crsp.dz/ | crsp.dz ] ) Head of Theoretical & Computational Chemistry TCC Group - LPMS Chemistry Department - Fundamental Sciences Faculty Mentouri University - Constantine 1 (UFMC) - Algeria [ http://www.umc.edu.dz/ | www.umc.edu.dz ] ORCID: 0000-0002-6093-6965 Identifying Scopus: 9839414400 Chair of Algerian Theoretical Chemistry Network [ https://sites.google.com/site/algeriantheochem/home | https://sites.google.com/site/algeriantheochem/home ] Mob. +213 781 088 541 _______________________________________________ ADFlist mailing list ADFlist at scm.com https://lists.scm.com/mailman/listinfo/adflist -------------- next part -------------- An HTML attachment was scrubbed... URL: From yakovlev at scm.com Thu Jan 27 14:15:56 2022 From: yakovlev at scm.com (Alexei Yakovlev) Date: Thu, 27 Jan 2022 14:15:56 +0100 Subject: [ADF-LIST] forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write In-Reply-To: References: Message-ID: <016ab9b6-4536-ea63-bdeb-284e02916c42@scm.com> Dear Lotfi, It looks like a bug. I'll reply to you personally. Kind regards, Alexei On 27/01/2022 13:15, Belkhiri, lotfi wrote: > Dear SCM support Team, > I was trying to run a single point calculation using HS/BS recipe for > a large organometallic system with files which I am attaching here. > The HS and another BS1 (attached) seem working well; the BS job is > generated from HS run, as done for BS1, in order to simulate magnetic > exchange coupling J. > We're currently carrying such calculations, and this is for the 1st > time we get such an issue with a BS job. > I can't figure out what is exactly wrong in my BS input file that > needs to be modified? > Any link to reach the input files would be very appreciated. > Warmly > Lotfi > u7980 > since 2000s > > Pr. Lotfi Belkhiri > Head of? In Silico Group in Computer-Aided Drug Design (CADD) > Research?Center on?Pharmaceutical?Sciences CRSP. (www. > crsp.dz > ) > Head of Theoretical & Computational Chemistry TCC Group - LPMS > Chemistry Department - Fundamental Sciences Faculty > Mentouri University - Constantine 1 (UFMC) - Algeria > www.umc.edu.dz > ORCID: 0000-0002-6093-6965 > > Identifying Scopus: 9839414400 > > Chair of Algerian Theoretical Chemistry Network > https://sites.google.com/site/algeriantheochem/home > Mob. +213 781 088 541 > > _______________________________________________ > ADFlist mailing list > ADFlist at scm.com > https://lists.scm.com/mailman/listinfo/adflist -------------- next part -------------- An HTML attachment was scrubbed... URL: