From owner-nwchem-users@emsl.pnl.gov Tue Jul 10 06:48:07 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l6ADm6SP025952 for ; Tue, 10 Jul 2007 06:48:07 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l6ADm6LS025951 for nwchem-users-outgoing-0915; Tue, 10 Jul 2007 06:48:06 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 4.7 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAALIqk0aLEQNlk2dsb2JhbACCLTWMVQEBAgcIBgcGHw X-IronPort-AV: E=Sophos;i="4.16,522,1175497200"; d="scan'208,217";a="38843195" X-Spam-Score: -4.1 () X-Spam-Flag: No X-Spam-Checker-Version: SpamAssassin 3.1.7 (2006-10-05) on cgp1.gfz-potsdam.de X-Spam-Report-Full: * -1.8 ALL_TRUSTED Passed through trusted hosts only via SMTP * -2.6 BAYES_00 BODY: Bayesian spam probability is 0 to 1% * [score: 0.0000] * 0.4 HTML_30_40 BODY: Message is 30% to 40% HTML * 0.0 HTML_MESSAGE BODY: HTML included in message * -0.1 AWL AWL: From: address is in the auto white-list X-TFF-CGPSA-Version: 1.5 X-TFF-GFZ-Filter: Scanned Mime-Version: 1.0 (Apple Message framework v752.2) To: nwchem-users@emsl.pnl.gov Message-Id: <7960D24C-ED68-4E1A-AC22-E09A6989F7B4@gfz-potsdam.de> Content-Type: multipart/alternative; boundary=Apple-Mail-2--390350239 From: Matthias Gottschalk Subject: [NWCHEM] Strange errors in example Date: Tue, 10 Jul 2007 15:47:59 +0200 X-Mailer: Apple Mail (2.752.2) Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk --Apple-Mail-2--390350239 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Hallo all I am running NWChem 5.0 (binary install, nwchem-5.0-LINUX64-RHELWS4- pgf90-MPICH-AMD64) on a AMD cluster. I am new to NWChem and I observe the following. I run the tce_n2.nw example using 2 processors. Sometimes the run finishes with correct resultsbut shows the following errors: 0: node161 len=7 0: node161 len=7 PGFIO-F-204/CLOSE/unit=42/illegal use of a read-only file. File name = ./tce_n2.dir_check_p.0 formatted, sequential access record = 0 In source file util_file_name.F, at line number 423 Some rank on 'node161' exited without finalize. Cleaning up all processes ... done. Sometimes without any change (identical nw file, same batch qsub command) except that I did some cleaning and removed the files from the previous run I get other errors: 0: node161 len=7 0: node161 len=7 rtdb_seq_get: type mismatch "geometry:ngeom" in ./tce_n2.db: arg=1010, db=0 rtdb_seq_get: type mismatch "geometry:geometry:ncenter" in ./ tce_n2.db: arg=1010, db=1868642931 rtdb_seq_get: type mismatch "geometry:geometry:coords" in ./ tce_n2.db: arg=1013, db=1836412474 rtdb_seq_get: type mismatch "geometry:geometry:vel" in ./tce_n2.db: arg=1013, db=25 rtdb_seq_get: type mismatch "geometry:geometry:charges" in ./ tce_n2.db: arg=1013, db=1735549300 rtdb_seq_get: type mismatch "geometry:geometry:masses" in ./ tce_n2.db: arg=1013, db=0 rtdb_seq_get: type mismatch "geometry:geometry:inv nuc expon" in ./ tce_n2.db: arg=1013, db=0 rtdb_seq_get: type mismatch "geometry:geometry:efield" in ./ tce_n2.db: arg=1013, db=0 rtdb_seq_get: type mismatch "geometry:geometry:amatrix" in ./ tce_n2.db: arg=1013, db=787181 rtdb_seq_get: type mismatch "geometry:geometry:system type" in ./ tce_n2.db: arg=1010, db=1952804207 rtdb_seq_get: type mismatch "geometry:geometry:no. unique centers" in ./tce_n2.db: arg=1010, db=0 rtdb_seq_get: type mismatch "geometry:geometry:group number" in ./ tce_n2.db: arg=1010, db=1536 rtdb_seq_get: type mismatch "geometry:geometry:group name" in ./ tce_n2.db: arg=1000, db=1717793536 rtdb_seq_get: type mismatch "geometry:geometry:user units" in ./ tce_n2.db: arg=1000, db=1819626016 rtdb_seq_get: type mismatch "geometry:geometry:angstrom_to_au" in ./ tce_n2.db: arg=1013, db=603979776 rtdb_seq_get: type mismatch "geometry:geometry:setting number" in ./ tce_n2.db: arg=1010, db=892411952 rtdb_seq_get: type mismatch "geometry:geometry:recip vectors" in ./ tce_n2.db: arg=1013, db=168430090 rtdb_seq_get: type mismatch "geometry:geometry:recip angles" in ./ tce_n2.db: arg=1013, db=976564512 rtdb_seq_get: type mismatch "geometry:geometry:direct volume" in ./ tce_n2.db: arg=1013, db=39 rtdb_seq_get: type mismatch "geometry:geometry:unique centers" in ./ tce_n2.db: arg=1010, db=1866098275 rtdb_seq_get: type mismatch "geometry:geometry:tags" in ./tce_n2.db: arg=1000, db=0 rtdb_seq_get: type mismatch "geometry:geometry:include_bqbq" in ./ tce_n2.db: arg=1011, db=0 rtdb_seq_get: type mismatch "geometry:geometry:zmt_source" in ./ tce_n2.db: arg=1000, db=0 rtdb_seq_get: type mismatch "geometry:geometry:num_operators" in ./ tce_n2.db: arg=1010, db=0 rtdb_seq_get: type mismatch "geometry:geometry:operators" in ./ tce_n2.db: arg=1013, db=0 0:0:geom_print_rtdb_ecce: geom_rtdb_load failed:: 0 Last System Error Message from Task 0:: No such file or directory [0] MPI Abort by user Aborting program ! [0] Aborting program! Some rank on 'node161' exited without finalize. Cleaning up all processes ... done. and the run fails. I can also get also with an other try: 0: node161 len=7 0: node161 len=7 0:0:Fatal Error: permanent directory not accessible:: 911 Last System Error Message from Task 0:: No such file or directory [0] MPI Abort by user Aborting program ! [0] Aborting program! Some rank on 'node161' exited without finalize. Cleaning up all processes ... done. For me this is strange. Is there anybody who cab help me? What am I doing wrong? I am not setting any scratch or permanent directories. Sincerely Matthias Gottschalk -- Prof. Dr. Matthias Gottschalk GeoForschungsZentrum Sektion 4.1 Telegrafenberg 14473 Potsdam Germany tel/fax +49 (0) 331 288-1418/1402 --Apple-Mail-2--390350239 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Hallo all

I am running NWChem 5.0 = (binary install, nwchem-5.0-LINUX64-RHELWS4-pgf90-MPICH-AMD64) on a AMD = cluster.
I am new to NWChem and I observe the = following.

I = run the tce_n2.nw example using 2 processors. Sometimes the run finishes = with correct resultsbut shows the following errors:

0: node161 = len=3D7
0: node161 = len=3D7
PGFIO-F-204/CLOSE/unit=3D42/illegal use of a read-only = file.
File name =3D ./tce_n2.dir_check_p.0=A0 =A0 formatted, = sequential access=A0=A0 record =3D 0
In source file = util_file_name.F, at line number 423
Some rank on 'node161' = exited without finalize.
Cleaning up all processes = ...
done.

Sometimes without any = change (identical nw file, same batch qsub command) except that I did = some cleaning and removed the files from the previous run I get other = errors:

0: = node161 len=3D7
0: node161 len=3D7
rtdb_seq_get: = type mismatch "geometry:ngeom" in ./tce_n2.db: arg=3D1010, = db=3D0
rtdb_seq_get: type mismatch "geometry:geometry:ncenter" = in ./tce_n2.db: arg=3D1010, db=3D1868642931
rtdb_seq_get: type = mismatch "geometry:geometry:coords" in ./tce_n2.db: arg=3D1013, = db=3D1836412474
rtdb_seq_get: type mismatch = "geometry:geometry:vel" in ./tce_n2.db: arg=3D1013, = db=3D25
rtdb_seq_get: type mismatch = "geometry:geometry:charges" in ./tce_n2.db: arg=3D1013, = db=3D1735549300
rtdb_seq_get: type mismatch = "geometry:geometry:masses" in ./tce_n2.db: arg=3D1013, = db=3D0
rtdb_seq_get: type mismatch "geometry:geometry:inv nuc = expon" in ./tce_n2.db: arg=3D1013, db=3D0
rtdb_seq_get: type = mismatch "geometry:geometry:efield" in ./tce_n2.db: arg=3D1013, = db=3D0
rtdb_seq_get: type mismatch "geometry:geometry:amatrix" = in ./tce_n2.db: arg=3D1013, db=3D787181
rtdb_seq_get: type = mismatch "geometry:geometry:system type" in ./tce_n2.db: arg=3D1010, = db=3D1952804207
rtdb_seq_get: type mismatch = "geometry:geometry:no. unique centers" in ./tce_n2.db: arg=3D1010, = db=3D0
rtdb_seq_get: type mismatch "geometry:geometry:group = number" in ./tce_n2.db: arg=3D1010, db=3D1536
rtdb_seq_get: = type mismatch "geometry:geometry:group name" in ./tce_n2.db: arg=3D1000, = db=3D1717793536
rtdb_seq_get: type mismatch = "geometry:geometry:user units" in ./tce_n2.db: arg=3D1000, = db=3D1819626016
rtdb_seq_get: type mismatch = "geometry:geometry:angstrom_to_au" in ./tce_n2.db: arg=3D1013, = db=3D603979776
rtdb_seq_get: type mismatch = "geometry:geometry:setting number" in ./tce_n2.db: arg=3D1010, = db=3D892411952
rtdb_seq_get: type mismatch = "geometry:geometry:recip vectors" in ./tce_n2.db: arg=3D1013, = db=3D168430090
rtdb_seq_get: type mismatch = "geometry:geometry:recip angles" in ./tce_n2.db: arg=3D1013, = db=3D976564512
rtdb_seq_get: type mismatch = "geometry:geometry:direct volume" in ./tce_n2.db: arg=3D1013, = db=3D39
rtdb_seq_get: type mismatch "geometry:geometry:unique = centers" in ./tce_n2.db: arg=3D1010, = db=3D1866098275
rtdb_seq_get: type mismatch = "geometry:geometry:tags" in ./tce_n2.db: arg=3D1000, = db=3D0
rtdb_seq_get: type mismatch = "geometry:geometry:include_bqbq" in ./tce_n2.db: arg=3D1011, = db=3D0
rtdb_seq_get: type mismatch = "geometry:geometry:zmt_source" in ./tce_n2.db: arg=3D1000, = db=3D0
rtdb_seq_get: type mismatch = "geometry:geometry:num_operators" in ./tce_n2.db: arg=3D1010, = db=3D0
rtdb_seq_get: type mismatch = "geometry:geometry:operators" in ./tce_n2.db: arg=3D1013, = db=3D0
0:0:geom_print_rtdb_ecce: geom_rtdb_load failed:: = 0
Last System Error Message from Task 0:: No such file or = directory
[0] MPI Abort by user Aborting program = !
[0] Aborting program!
Some rank on 'node161' = exited without finalize.
Cleaning up all processes = ...
done.

and the run = fails.

I can = also get also with an other try:

0: node161 = len=3D7
0: node161 len=3D7
0:0:Fatal Error: = permanent directory not accessible:: 911
Last System Error = Message from Task 0:: No such file or directory
[0] MPI Abort = by user Aborting program !
[0] Aborting = program!
Some rank on 'node161' exited without = finalize.
Cleaning up all processes = ...
done.



For me this is strange. Is = there anybody who cab help me? What am I doing wrong?
I am not = setting any scratch or permanent directories.

Sincerely

Matthias = Gottschalk


=

= --Apple-Mail-2--390350239--