From noreply ＠ sourceforge.jp Mon Jul 2 15:05:46 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Mon, 02 Jul 2012 15:05:46 +0900 Subject: [Molds-dev] [molds] #28899: indent of "#pragma" Message-ID: <1341209146.290754.31178.nullmailer@sourceforge.jp> #28899: indent of "#pragma" Open Date: 2012-07-02 15:05 Last Update: 2012-07-02 15:05 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28899 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28899 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-02 15:05 Update by: mikiya_fujii * New Ticket "indent of "#pragma"" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: パッチ Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: indent of "#pragma" should be left most. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28899 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28899 From noreply ＠ sourceforge.jp Mon Jul 2 16:00:40 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Mon, 02 Jul 2012 16:00:40 +0900 Subject: [Molds-dev] [molds] #28764: BFGS optimizer Message-ID: <1341212440.764831.5401.nullmailer@sourceforge.jp> #28764: BFGS optimizer Open Date: 2012-06-16 22:01 Last Update: 2012-07-02 16:00 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28764 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28764 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-02 16:00 Update by: ktns * 解決法 Update from なし to 修正済み. Comment: Completed implementaion at rev. 855. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: 機能リクエスト Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Optimizer class using BFGS method -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28764 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28764 From noreply ＠ sourceforge.jp Mon Jul 2 16:25:37 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Mon, 02 Jul 2012 16:25:37 +0900 Subject: [Molds-dev] [molds] #28900: missign of the test of optimization of conjugate gradient Message-ID: <1341213937.975570.10170.nullmailer@sourceforge.jp> #28900: missign of the test of optimization of conjugate gradient Open Date: 2012-07-02 16:25 Last Update: 2012-07-02 16:25 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28900 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28900 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-02 16:25 Update by: mikiya_fujii * New Ticket "missign of the test of optimization of conjugate gradient" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: バグ Status: オープン Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: c2h6_pm3pddg_opt_conjugate.in does not used in Test_Of_MolDS.rb -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28900 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28900 From mikiya.fujii ＠ gmail.com Mon Jul 2 18:08:32 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Mon, 2 Jul 2012 18:08:32 +0900 Subject: [Molds-dev] Bug in the ConjugateGradient.cpp at rev. 748 Message-ID: Dear ktns, I found a bug in the the ConjugateGradient.cpp at rev. 748. See the following diff: ubuntu-vm:src$ svn diff optimization/ConjugateGradient.cpp Index: optimization/ConjugateGradient.cpp =================================================================== --- optimization/ConjugateGradient.cpp (リビジョン 748) +++ optimization/ConjugateGradient.cpp (作業コピー) @@ -99,7 +99,7 @@ lineSearchInitialEnergy = lineSearchCurrentEnergy; // do line search - this->LineSearch(electronicStructure, molecule, lineSearchCurrentEnergy, matrixForce, elecState, dt); + this->LineSearch(electronicStructure, molecule, lineSearchCurrentEnergy, matrixSearchDirection, elecState, dt); // update matrixSearchDirection this->UpdateSearchDirection(&matrixForce, oldMatrixForce, matrixSearchDirection, electronicStructure, mol This is funny, because the ConjugateGradient at rev. 748 carries out the "Steepest Descent"!! Please fix it with using the tichket #28775. http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28775 I will fix the ticket #28900 after your commits. http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28900 thx, Mikiya From noreply ＠ sourceforge.jp Tue Jul 3 00:59:31 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 03 Jul 2012 00:59:31 +0900 Subject: [Molds-dev] [molds] #28905: missing of the test of pm3d Message-ID: <1341244771.904732.8385.nullmailer@sourceforge.jp> #28905: missing of the test of pm3d Open Date: 2012-07-03 00:59 Last Update: 2012-07-03 00:59 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28905 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28905 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-03 00:59 Update by: mikiya_fujii * New Ticket "missing of the test of pm3d" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: バグ Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: c2h6_pm3d.in does not used in Test_Of_MolDS.rb -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28905 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28905 From noreply ＠ sourceforge.jp Tue Jul 3 02:01:59 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 03 Jul 2012 02:01:59 +0900 Subject: [Molds-dev] [molds] #28905: missing of the test of pm3d Message-ID: <1341248519.171758.9849.nullmailer@sourceforge.jp> #28905: missing of the test of pm3d Open Date: 2012-07-03 00:59 Last Update: 2012-07-03 02:01 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28905 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28905 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-03 02:01 Update by: mikiya_fujii * マイルストーン Update from (未割り当て) to ver0.2. * Ticket Close date set to 2012-07-03 02:01 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. Comment: fixed at rev. 860. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: バグ Status: 完了 Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: c2h6_pm3d.in does not used in Test_Of_MolDS.rb -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28905 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28905 From noreply ＠ sourceforge.jp Tue Jul 3 19:15:22 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 03 Jul 2012 19:15:22 +0900 Subject: [Molds-dev] [molds] #28909: Center (origin) of dipole moment Message-ID: <1341310522.124935.16261.nullmailer@sourceforge.jp> #28909: Center (origin) of dipole moment Open Date: 2012-07-03 19:15 Last Update: 2012-07-03 19:15 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28909 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28909 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-03 19:15 Update by: mikiya_fujii * New Ticket "Center (origin) of dipole moment" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: バグ Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Center (origin) of dipole moment should be implemented as a method. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28909 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28909 From noreply ＠ sourceforge.jp Thu Jul 5 05:20:49 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 05 Jul 2012 05:20:49 +0900 Subject: [Molds-dev] [molds] #28772: typo: "loop" is correct. "roop" is not correct. Message-ID: <1341433249.017657.581.nullmailer@sourceforge.jp> #28772: typo: "loop" is correct. "roop" is not correct. Open Date: 2012-06-18 10:58 Last Update: 2012-07-05 05:20 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28772 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28772 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-05 05:20 Update by: ktns * 担当者 Update from (未割り当て) to ktns. * 解決法 Update from なし to 修正済み. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: ktns Type: バグ Status: オープン Priority: 1 - 最低 MileStone: (未割り当て) Component: (未割り当て) Severity: 1 - 最低 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: typo: "loop" is correct. "roop" is not correct. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28772 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28772 From noreply ＠ sourceforge.jp Thu Jul 5 05:20:54 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 05 Jul 2012 05:20:54 +0900 Subject: [Molds-dev] [molds] #28772: typo: "loop" is correct. "roop" is not correct. Message-ID: <1341433254.133588.989.nullmailer@sourceforge.jp> #28772: typo: "loop" is correct. "roop" is not correct. Open Date: 2012-06-18 10:58 Last Update: 2012-07-05 05:20 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28772 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28772 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-05 05:20 Update by: ktns * Ticket Close date set to 2012-07-05 05:20 * 状況 Update from オープン to 完了. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: ktns Type: バグ Status: 完了 Priority: 1 - 最低 MileStone: (未割り当て) Component: (未割り当て) Severity: 1 - 最低 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: typo: "loop" is correct. "roop" is not correct. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28772 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28772 From noreply ＠ sourceforge.jp Thu Jul 5 05:21:21 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 05 Jul 2012 05:21:21 +0900 Subject: [Molds-dev] [molds] #28772: typo: "loop" is correct. "roop" is not correct. Message-ID: <1341433281.830208.1040.nullmailer@sourceforge.jp> #28772: typo: "loop" is correct. "roop" is not correct. Open Date: 2012-06-18 10:58 Last Update: 2012-07-05 05:21 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28772 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28772 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-05 05:21 Update by: ktns Comment: Fixed at rev. 866. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: ktns Type: バグ Status: 完了 Priority: 1 - 最低 MileStone: (未割り当て) Component: (未割り当て) Severity: 1 - 最低 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: typo: "loop" is correct. "roop" is not correct. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28772 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28772 From noreply ＠ sourceforge.jp Thu Jul 5 05:22:56 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 05 Jul 2012 05:22:56 +0900 Subject: [Molds-dev] [molds] #28915: GDIIS optimization algorithm Message-ID: <1341433376.966619.9966.nullmailer@sourceforge.jp> #28915: GDIIS optimization algorithm Open Date: 2012-07-05 05:22 Last Update: 2012-07-05 05:22 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28915 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28915 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-05 05:22 Update by: ktns * New Ticket "GDIIS optimization algorithm" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: (未割り当て) Type: パッチ Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: GDIIS optimization algorithm might be useful for optimization of molecules with flat potential surface. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28915 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28915 From noreply ＠ sourceforge.jp Fri Jul 6 02:29:35 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 06 Jul 2012 02:29:35 +0900 Subject: [Molds-dev] [molds] #28921: velocity scaling in MD Message-ID: <1341509375.939028.21986.nullmailer@sourceforge.jp> #28921: velocity scaling in MD Open Date: 2012-07-06 02:29 Last Update: 2012-07-06 02:29 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28921 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28921 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-06 02:29 Update by: mikiya_fujii * New Ticket "velocity scaling in MD" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: velocity scaling in MD -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28921 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28921 From noreply ＠ sourceforge.jp Fri Jul 6 09:37:02 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 06 Jul 2012 09:37:02 +0900 Subject: [Molds-dev] [molds] #28924: Refactoring MD::DoMD() for DRY-principle Message-ID: <1341535022.003620.21092.nullmailer@sourceforge.jp> #28924: Refactoring MD::DoMD() for DRY-principle Open Date: 2012-07-06 09:37 Last Update: 2012-07-06 09:37 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28924 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28924 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-06 09:37 Update by: mikiya_fujii * New Ticket "Refactoring MD::DoMD() for DRY-principle" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: パッチ Status: オープン Priority: 2 MileStone: (未割り当て) Component: (未割り当て) Severity: 2 Resolution: なし --------------------------------------------------------------------- Ticket details: In MD::DoMD(), there are same code to update momenta. Uphold the DRY-principle. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28924 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28924 From noreply ＠ sourceforge.jp Fri Jul 6 09:49:40 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 06 Jul 2012 09:49:40 +0900 Subject: [Molds-dev] [molds] #28924: Refactoring MD::DoMD() for DRY-principle Message-ID: <1341535780.803927.2725.nullmailer@sourceforge.jp> #28924: Refactoring MD::DoMD() for DRY-principle Open Date: 2012-07-06 09:37 Last Update: 2012-07-06 09:49 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28924 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28924 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-06 09:49 Update by: mikiya_fujii * Ticket Close date set to 2012-07-06 09:49 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. Comment: fixed at rev. 870. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: パッチ Status: 完了 Priority: 2 MileStone: (未割り当て) Component: (未割り当て) Severity: 2 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: In MD::DoMD(), there are same code to update momenta. Uphold the DRY-principle. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28924 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28924 From noreply ＠ sourceforge.jp Sat Jul 7 22:47:42 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 07 Jul 2012 22:47:42 +0900 Subject: [Molds-dev] [molds] #28775: Refactor Optimizer::LineSearch Message-ID: <1341668862.206787.8795.nullmailer@sourceforge.jp> #28775: Refactor Optimizer::LineSearch Open Date: 2012-06-18 18:57 Last Update: 2012-07-07 22:47 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28775 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28775 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-07 22:47 Update by: ktns Comment: A bug in this patch is fixed at rev. 871. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: 完了 Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Separate line search routine from global minimum search routine. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28775 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28775 From ktns.87 ＠ gmail.com Sun Jul 8 00:21:06 2012 From: ktns.87 ＠ gmail.com (Katsuhiko Nishimra) Date: Sun, 8 Jul 2012 00:21:06 +0900 Subject: [Molds-dev] Bug in the ConjugateGradient.cpp at rev. 748 In-Reply-To: References: Message-ID: Dear Mr. Fujii, I've just commited this fix at rev. 871. Sorry for the delay. 2012/7/2 Mikiya Fujii : > Dear ktns, > > I found a bug in the the ConjugateGradient.cpp at rev. 748. > See the following diff: > > ubuntu-vm:src$ svn diff optimization/ConjugateGradient.cpp > Index: optimization/ConjugateGradient.cpp > =================================================================== > --- optimization/ConjugateGradient.cpp (リビジョン 748) > +++ optimization/ConjugateGradient.cpp (作業コピー) > @@ -99,7 +99,7 @@ > lineSearchInitialEnergy = lineSearchCurrentEnergy; > > // do line search > - this->LineSearch(electronicStructure, molecule, > lineSearchCurrentEnergy, matrixForce, elecState, dt); > + this->LineSearch(electronicStructure, molecule, > lineSearchCurrentEnergy, matrixSearchDirection, elecState, dt); > > // update matrixSearchDirection > this->UpdateSearchDirection(&matrixForce, oldMatrixForce, > matrixSearchDirection, electronicStructure, mol > > > > This is funny, because the ConjugateGradient at rev. 748 carries out > the "Steepest Descent"!! > Please fix it with using the tichket #28775. > http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28775 > > I will fix the ticket #28900 after your commits. > http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28900 > > thx, > Mikiya > > _______________________________________________ > MolDS-dev mailing list > MolDS-dev ＠ lists.sourceforge.jp > http://lists.sourceforge.jp/mailman/listinfo/molds-dev -- Katsuhiko Nishimra ktns.87 ＠ gmail.com From noreply ＠ sourceforge.jp Sun Jul 8 22:14:48 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sun, 08 Jul 2012 22:14:48 +0900 Subject: [Molds-dev] [molds] #28900: missign of the test of optimization of conjugate gradient Message-ID: <1341753288.196609.8503.nullmailer@sourceforge.jp> #28900: missign of the test of optimization of conjugate gradient Open Date: 2012-07-02 16:25 Last Update: 2012-07-08 22:14 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28900 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28900 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-08 22:14 Update by: mikiya_fujii * Ticket Close date set to 2012-07-08 22:14 * 状況 Update from オープン to 完了. Comment: fixed at rev. 872. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: バグ Status: 完了 Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: c2h6_pm3pddg_opt_conjugate.in does not used in Test_Of_MolDS.rb -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28900 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28900 From noreply ＠ sourceforge.jp Sun Jul 8 22:39:04 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sun, 08 Jul 2012 22:39:04 +0900 Subject: [Molds-dev] [molds] #28955: parallelization misstake in BFGS Message-ID: <1341754744.134716.14529.nullmailer@sourceforge.jp> #28955: parallelization misstake in BFGS Open Date: 2012-07-08 22:39 Last Update: 2012-07-08 22:39 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28955 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28955 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-08 22:39 Update by: mikiya_fujii * New Ticket "parallelization misstake in BFGS" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: ktns Type: バグ Status: オープン Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: PK at l. 357 in BFGS.cpp should be reductive variable. cf. {{{ $ svn diff optimization/BFGS.cpp Index: optimization/BFGS.cpp =================================================================== --- optimization/BFGS.cpp (revision 871) +++ optimization/BFGS.cpp (working copy) @@ -352,7 +352,7 @@ P[i] = - (vectorForce[i] - vectorOldForce[i]); } double PK = 0; // P_k^T K_k at second term at RHS of Eq. (13) in [SJTO_1983] -#pragma omp parallel for schedule(auto) +#pragma omp parallel for schedule(auto) reduction(+:PK) for(int i=0; i Dear ktns, I found a bug in thread-parallelization of the BFGS. There are many differences in calculations between 1-thread and multi-threads because of this bug. Check and fix #28955 http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28955#preview My best, Mikiya From ktns.87 ＠ gmail.com Mon Jul 9 03:16:39 2012 From: ktns.87 ＠ gmail.com (Katsuhiko Nishimra) Date: Mon, 9 Jul 2012 03:16:39 +0900 Subject: [Molds-dev] bug in parallelization of BFGS. In-Reply-To: References: Message-ID: Dear Mr. Fujii, I believe this bug is fixed at rev. 873. Thanks for pointing out the bug. I'm resending this mail because I forgot sending this to mailing list. I'm sorry if I bothered you. 2012/7/8 Mikiya Fujii : > Dear ktns, > > I found a bug in thread-parallelization of the BFGS. > There are many differences in calculations between 1-thread and > multi-threads because of this bug. > > Check and fix #28955 > http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28955#preview > > My best, > Mikiya > > _______________________________________________ > MolDS-dev mailing list > MolDS-dev ＠ lists.sourceforge.jp > http://lists.sourceforge.jp/mailman/listinfo/molds-dev -- Katsuhiko Nishimra ktns.87 ＠ gmail.com From mikiya.fujii ＠ gmail.com Mon Jul 9 09:57:19 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Mon, 9 Jul 2012 09:57:19 +0900 Subject: [Molds-dev] bug in parallelization of BFGS. In-Reply-To: References: Message-ID: Dear ktns, Thanks for your quick response. I checked your commit. Although the code seems to work well, there are some mysterious modifications about OMP. So, let's discuss them later. My best, Mikiya 2012/7/9 Katsuhiko Nishimra : > Dear Mr. Fujii, > > I believe this bug is fixed at rev. 873. > > Thanks for pointing out the bug. > > I'm resending this mail because I forgot sending this to mailing list. > I'm sorry if I bothered you. > > 2012/7/8 Mikiya Fujii : >> Dear ktns, >> >> I found a bug in thread-parallelization of the BFGS. >> There are many differences in calculations between 1-thread and >> multi-threads because of this bug. >> >> Check and fix #28955 >> http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28955#preview >> >> My best, >> Mikiya >> >> _______________________________________________ >> MolDS-dev mailing list >> MolDS-dev ＠ lists.sourceforge.jp >> http://lists.sourceforge.jp/mailman/listinfo/molds-dev > > > > -- > Katsuhiko Nishimra > > ktns.87 ＠ gmail.com > > _______________________________________________ > MolDS-dev mailing list > MolDS-dev ＠ lists.sourceforge.jp > http://lists.sourceforge.jp/mailman/listinfo/molds-dev From noreply ＠ sourceforge.jp Wed Jul 11 10:51:47 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 11 Jul 2012 10:51:47 +0900 Subject: [Molds-dev] [molds] #28969: Partial test Message-ID: <1341971507.731716.14965.nullmailer@sourceforge.jp> #28969: Partial test Open Date: 2012-07-11 10:51 Last Update: 2012-07-11 10:51 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28969 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28969 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-11 10:51 Update by: ktns * New Ticket "Partial test" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: (未割り当て) Type: バグ Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: Running only a part of tests instead of whole set of tests will be useful for debugging a specific feature. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28969 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28969 From noreply ＠ sourceforge.jp Wed Jul 11 10:53:17 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 11 Jul 2012 10:53:17 +0900 Subject: [Molds-dev] [molds] #28969: Partial test Message-ID: <1341971597.207607.22778.nullmailer@sourceforge.jp> #28969: Partial test Open Date: 2012-07-11 10:51 Last Update: 2012-07-11 10:53 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28969 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28969 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-11 10:53 Update by: ktns * チケットの種類 Update from バグ to 機能リクエスト. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: Running only a part of tests instead of whole set of tests will be useful for debugging a specific feature. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28969 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28969 From noreply ＠ sourceforge.jp Wed Jul 11 10:56:38 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 11 Jul 2012 10:56:38 +0900 Subject: [Molds-dev] [molds] #28970: MD5 sum of binaries in test output Message-ID: <1341971798.863709.24930.nullmailer@sourceforge.jp> #28970: MD5 sum of binaries in test output Open Date: 2012-07-11 10:56 Last Update: 2012-07-11 10:56 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28970 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28970 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-11 10:56 Update by: ktns * New Ticket "MD5 sum of binaries in test output" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: Printing MD5 sum of MolDS.out in test output will be useful when testing repeatedly. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28970 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28970 From noreply ＠ sourceforge.jp Wed Jul 11 11:01:15 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 11 Jul 2012 11:01:15 +0900 Subject: [Molds-dev] [molds] #28970: MD5 sum of binaries in test output Message-ID: <1341972075.940706.27175.nullmailer@sourceforge.jp> #28970: MD5 sum of binaries in test output Open Date: 2012-07-11 10:56 Last Update: 2012-07-11 11:01 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28970 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28970 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-11 11:01 Update by: ktns * 担当者 Update from (未割り当て) to ktns. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: 機能リクエスト Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: Printing MD5 sum of MolDS.out in test output will be useful when testing repeatedly. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28970 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28970 From noreply ＠ sourceforge.jp Wed Jul 11 11:01:37 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 11 Jul 2012 11:01:37 +0900 Subject: [Molds-dev] [molds] #28969: Partial test Message-ID: <1341972097.728468.20092.nullmailer@sourceforge.jp> #28969: Partial test Open Date: 2012-07-11 10:51 Last Update: 2012-07-11 11:01 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28969 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28969 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-11 11:01 Update by: ktns * 担当者 Update from (未割り当て) to ktns. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: 機能リクエスト Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: Running only a part of tests instead of whole set of tests will be useful for debugging a specific feature. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28969 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28969 From noreply ＠ sourceforge.jp Wed Jul 11 11:15:10 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 11 Jul 2012 11:15:10 +0900 Subject: [Molds-dev] [molds] #28970: MD5 sum of binaries in test output Message-ID: <1341972910.304367.27768.nullmailer@sourceforge.jp> #28970: MD5 sum of binaries in test output Open Date: 2012-07-11 10:56 Last Update: 2012-07-11 11:15 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28970 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28970 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-11 11:15 Update by: ktns * Ticket Close date set to 2012-07-11 11:15 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. Comment: This feature is implemented at r899 --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: 機能リクエスト Status: 完了 Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Printing MD5 sum of MolDS.out in test output will be useful when testing repeatedly. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28970 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28970 From noreply ＠ sourceforge.jp Wed Jul 11 15:53:19 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 11 Jul 2012 15:53:19 +0900 Subject: [Molds-dev] [molds] #28969: Partial test Message-ID: <1341989599.292533.25471.nullmailer@sourceforge.jp> #28969: Partial test Open Date: 2012-07-11 10:51 Last Update: 2012-07-11 15:53 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28969 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28969 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-11 15:53 Update by: ktns * Ticket Close date set to 2012-07-11 15:53 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. Comment: This feature is implemented at r902 --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: 機能リクエスト Status: 完了 Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Running only a part of tests instead of whole set of tests will be useful for debugging a specific feature. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28969 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28969 From noreply ＠ sourceforge.jp Wed Jul 11 16:14:05 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 11 Jul 2012 16:14:05 +0900 Subject: [Molds-dev] [molds] #28955: parallelization misstake in BFGS Message-ID: <1341990845.737997.30300.nullmailer@sourceforge.jp> #28955: parallelization misstake in BFGS Open Date: 2012-07-08 22:39 Last Update: 2012-07-11 16:14 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28955 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28955 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-11 16:14 Update by: ktns * Ticket Close date set to 2012-07-11 16:14 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. Comment: Fixed this bug at r873 --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: ktns Type: バグ Status: 完了 Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: PK at l. 357 in BFGS.cpp should be reductive variable. cf. {{{ $ svn diff optimization/BFGS.cpp Index: optimization/BFGS.cpp =================================================================== --- optimization/BFGS.cpp (revision 871) +++ optimization/BFGS.cpp (working copy) @@ -352,7 +352,7 @@ P[i] = - (vectorForce[i] - vectorOldForce[i]); } double PK = 0; // P_k^T K_k at second term at RHS of Eq. (13) in [SJTO_1983] -#pragma omp parallel for schedule(auto) +#pragma omp parallel for schedule(auto) reduction(+:PK) for(int i=0; i #28899: indent of "#pragma" Open Date: 2012-07-02 15:05 Last Update: 2012-07-11 16:24 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28899 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28899 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-11 16:24 Update by: ktns * 担当者 Update from (未割り当て) to ktns. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: ktns Type: パッチ Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: indent of "#pragma" should be left most. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28899 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28899 From noreply ＠ sourceforge.jp Wed Jul 11 16:27:12 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 11 Jul 2012 16:27:12 +0900 Subject: [Molds-dev] [molds] #28899: indent of "#pragma" Message-ID: <1341991632.993614.4550.nullmailer@sourceforge.jp> #28899: indent of "#pragma" Open Date: 2012-07-02 15:05 Last Update: 2012-07-11 16:27 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28899 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28899 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-11 16:27 Update by: ktns * Ticket Close date set to 2012-07-11 16:27 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. Comment: Fixed at r904 For your information, I fixed this by the command below. {{{ expect < #28969: Partial test Open Date: 2012-07-11 10:51 Last Update: 2012-07-11 16:42 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28969 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28969 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-11 16:42 Update by: ktns * 状況 Update from 完了 to オープン. Comment: Documentation should be written. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: 機能リクエスト Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Running only a part of tests instead of whole set of tests will be useful for debugging a specific feature. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28969 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28969 From noreply ＠ sourceforge.jp Wed Jul 11 16:55:48 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 11 Jul 2012 16:55:48 +0900 Subject: [Molds-dev] [molds] #28969: Partial test Message-ID: <1341993348.144953.19911.nullmailer@sourceforge.jp> #28969: Partial test Open Date: 2012-07-11 10:51 Last Update: 2012-07-11 16:55 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28969 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28969 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-11 16:55 Update by: ktns * Ticket Close date set to 2012-07-11 16:55 * 状況 Update from オープン to 完了. Comment: Documentation is added at r907 --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: 機能リクエスト Status: 完了 Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Running only a part of tests instead of whole set of tests will be useful for debugging a specific feature. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28969 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28969 From noreply ＠ sourceforge.jp Wed Jul 11 17:53:32 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 11 Jul 2012 17:53:32 +0900 Subject: [Molds-dev] [molds] #28588: automake Message-ID: <1341996812.075500.26531.nullmailer@sourceforge.jp> #28588: automake Open Date: 2012-05-31 10:08 Last Update: 2012-07-11 17:53 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28588 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28588 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-11 17:53 Update by: ktns * 解決法 Update from なし to 修正済み. Comment: This feature implemented by r914 on branch automake. Documentation remains to be written. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: ktns Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Implementation of the automake. Use the branch "http://sourceforge.jp/projects/molds/scm/svn/branches" -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28588 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28588 From noreply ＠ sourceforge.jp Thu Jul 12 19:16:48 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 12 Jul 2012 19:16:48 +0900 Subject: [Molds-dev] [molds] #28969: Partial test Message-ID: <1342088208.862150.11534.nullmailer@sourceforge.jp> #28969: Partial test Open Date: 2012-07-11 10:51 Last Update: 2012-07-12 19:16 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28969 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28969 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-12 19:16 Update by: ktns Comment: Old versioned ruby (at least 1.8.1 （2003-12-25)) is supported at r922 --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: 機能リクエスト Status: 完了 Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Running only a part of tests instead of whole set of tests will be useful for debugging a specific feature. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28969 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28969 From noreply ＠ sourceforge.jp Sun Jul 15 12:01:07 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sun, 15 Jul 2012 12:01:07 +0900 Subject: [Molds-dev] [molds] #28796: Continuous allocation for 3 or higher dimensional array Message-ID: <1342321267.566839.30857.nullmailer@sourceforge.jp> #28796: Continuous allocation for 3 or higher dimensional array Open Date: 2012-06-19 19:20 Last Update: 2012-07-15 12:01 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28796 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28796 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-15 12:01 Update by: ktns * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. * Ticket Close date set to 2012-07-15 12:01 --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: 完了 Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Continuous allocation for multi dimensional array is useful for various features. See also #28795 for 2D. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28796 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28796 From noreply ＠ sourceforge.jp Mon Jul 16 17:08:24 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Mon, 16 Jul 2012 17:08:24 +0900 Subject: [Molds-dev] [molds] #28915: GDIIS optimization algorithm Message-ID: <1342426104.607184.16995.nullmailer@sourceforge.jp> #28915: GDIIS optimization algorithm Open Date: 2012-07-05 05:22 Last Update: 2012-07-16 17:08 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28915 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28915 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-16 17:08 Update by: ktns * 担当者 Update from (未割り当て) to ktns. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: GDIIS optimization algorithm might be useful for optimization of molecules with flat potential surface. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28915 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28915 From noreply ＠ sourceforge.jp Tue Jul 17 15:59:58 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 17 Jul 2012 15:59:58 +0900 Subject: [Molds-dev] [molds] #29019: Segmentation fault with wrong coordinate format Message-ID: <1342508398.510023.21490.nullmailer@sourceforge.jp> #29019: Segmentation fault with wrong coordinate format Open Date: 2012-07-17 15:59 Last Update: 2012-07-17 15:59 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29019 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29019 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-17 15:59 Update by: ktns * New Ticket "Segmentation fault with wrong coordinate format" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: (未割り当て) Type: バグ Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Program dies with segmentation fault if wrong coordinate format is fed. See example geometry block below. {{{ GEOMETRY C 0 0 0 0 H -0.381 1.1411 0.0000 H 1.381 1.1411 0.0000 H 2.381 1.1411 0.0000 H 1.7519 -1.0401 -0.1000 GEOMETRY_END }}} -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29019 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29019 From noreply ＠ sourceforge.jp Fri Jul 27 01:15:55 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 27 Jul 2012 01:15:55 +0900 Subject: [Molds-dev] [molds] #29121: PrintController::OutputLog(boost::format) Message-ID: <1343319355.653469.32160.nullmailer@sourceforge.jp> #29121: PrintController::OutputLog(boost::format) Open Date: 2012-07-27 01:15 Last Update: 2012-07-27 01:15 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29121 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29121 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-27 01:15 Update by: mikiya_fujii * New Ticket "PrintController::OutputLog(boost::format)" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 4 MileStone: ver0.2 Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: Overload with PrintController::OutputLog(boost::format) -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29121 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29121 From noreply ＠ sourceforge.jp Fri Jul 27 01:52:18 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 27 Jul 2012 01:52:18 +0900 Subject: [Molds-dev] [molds] #29121: PrintController::OutputLog(boost::format) Message-ID: <1343321538.066399.20417.nullmailer@sourceforge.jp> #29121: PrintController::OutputLog(boost::format) Open Date: 2012-07-27 01:15 Last Update: 2012-07-27 01:52 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29121 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29121 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-27 01:52 Update by: mikiya_fujii * 担当者 Update from (未割り当て) to mikiya_fujii. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: オープン Priority: 4 MileStone: ver0.2 Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: Overload with PrintController::OutputLog(boost::format) -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29121 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29121 From noreply ＠ sourceforge.jp Fri Jul 27 01:52:56 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 27 Jul 2012 01:52:56 +0900 Subject: [Molds-dev] [molds] #29121: PrintController::OutputLog(boost::format) Message-ID: <1343321576.330013.20765.nullmailer@sourceforge.jp> #29121: PrintController::OutputLog(boost::format) Open Date: 2012-07-27 01:15 Last Update: 2012-07-27 01:52 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29121 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29121 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-27 01:52 Update by: mikiya_fujii * Ticket Close date set to 2012-07-27 01:52 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. Comment: fixed at rev. 952 --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: 完了 Priority: 4 MileStone: ver0.2 Component: (未割り当て) Severity: 4 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Overload with PrintController::OutputLog(boost::format) -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29121 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29121 From noreply ＠ sourceforge.jp Fri Jul 27 01:57:00 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 27 Jul 2012 01:57:00 +0900 Subject: [Molds-dev] [molds] #29122: Create DIIS-clas for SCF Message-ID: <1343321820.231871.22958.nullmailer@sourceforge.jp> #29122: Create DIIS-clas for SCF Open Date: 2012-07-27 01:56 Last Update: 2012-07-27 01:56 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29122 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29122 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-27 01:57 Update by: mikiya_fujii * New Ticket "Create DIIS-clas for SCF" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: パッチ Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: Create DIIS-clas for SCF -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29122 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29122 From noreply ＠ sourceforge.jp Fri Jul 27 08:30:59 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 27 Jul 2012 08:30:59 +0900 Subject: [Molds-dev] [molds] #29125: Use [F, P] as DIIS error vector for SCF Message-ID: <1343345459.465342.10770.nullmailer@sourceforge.jp> #29125: Use [F,P] as DIIS error vector for SCF Open Date: 2012-07-27 08:30 Last Update: 2012-07-27 08:30 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29125 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29125 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-07-27 08:30 Update by: ktns * New Ticket "Use [F,P] as DIIS error vector for SCF" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: (未割り当て) Type: パッチ Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: [F, P] would be a more suitable DIIS error vector for SCF rather than ΔP. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29125 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29125