From owner-nwchem-users@emsl.pnl.gov Thu Jun 24 14:16:48 2004 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id i5OLGm68003640 for ; Thu, 24 Jun 2004 14:16:48 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i5OLGm2S003639 for nwchem-users-outgoing; Thu, 24 Jun 2004 14:16:48 -0700 (PDT) Date: Thu, 24 Jun 2004 17:16:22 -0400 From: "Fahey, Rebecca A." Subject: [CCS #5014]: Help with NWChem 4.6 and python To: nwchem-users@emsl.pnl.gov, rt-consult-comment@ccs.ornl.gov Message-id: MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.6944.0 Content-type: multipart/mixed; boundary="----_=_NextPart_001_01C45A30.7FDDBDE6" Thread-Topic: [CCS #5014]: Help with NWChem 4.6 and python Thread-Index: AcRS4/hZxWNJqwIcSFu5TJzBK4VOWwHTFFxg Content-class: urn:content-classes:message X-MS-Has-Attach: yes X-MS-TNEF-Correlator: Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C45A30.7FDDBDE6 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable I have tried to install a 4.6 version of NWChem with python enabled on our SGI Altix system. However, when a user tried to use python it failed. I have attached his test input file, the output file, and the batch script. Any advice would be appreciated. -- Rebecca Fahey ------_=_NextPart_001_01C45A30.7FDDBDE6 Content-Type: application/octet-stream; name="test.nw" Content-Transfer-Encoding: base64 Content-Description: test.nw Content-Disposition: attachment; filename="test.nw" c3RhcnQgdGVzdAptZW1vcnkgMjAwMCBtYgpzY3JhdGNoX2RpciAvdG1wL3dvcmsvcmE1CgpiYXNp cwogICogbGlicmFyeSA2LTMxMSsrZyoqCmVuZAoKIyAgIHByaW50IG5vbmUKCmNjc2Q7IGZyZWV6 ZSBjb3JlIGF0b21pYzsgdGhyZXNoIDFlLTc7IGVuZAptcDI7IHRpZ2h0OyBmcmVlemUgY29yZSBh dG9taWM7IGVuZApzY2Y7IHRocmVzaCAxZS04OyBlbmQKZGZ0OyBjb252ZXJnZW5jZSBlbmVyZ3kg MWUtOCBkZW5zaXR5IDFlLTg7IGVuZAoKcHl0aG9uCiAgZnJvbSBmaW5pdGVmaWVsZCBpbXBvcnQg KgoKICBnZW9tID0gJycnCiAgTyAgICAgMC4wMDAwMDAwMCAgICAgMC4wMDAwMDAwMCAgICAgMC4x NDgwMDAwMAogIEggICAgLTAuNzQwMDAwMDAgICAgIDAuMDAwMDAwMDAgICAgLTAuNTkyMDAwMDAK ICBIICAgICAwLjc0MDAwMDAwICAgICAwLjAwMDAwMDAwICAgIC0wLjU5MjAwMDAwCiAgJycnCiAg ZGlwb2xlKGdlb20sJ2RmdCcpCiAgZGlwb2xlKGdlb20sJ3NjZicpCiAgZGlwb2xlKGdlb20sJ21w 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