Commit graph

151 commits

Author SHA1 Message Date
edoapra
e5237ec9d5
missing arg 2022-10-31 08:47:17 -07:00
Jeff Hammond
e5508ffcaa remove references to SGITFP
remove all source code and build system references to SGITFP, which is an obsolete platform.
SGI_N32 is next, which is closely related.

Signed-off-by: Jeff Hammond <jeff.science@gmail.com>
2022-03-07 10:06:31 +02:00
edoapra
35efa19ca7
inserted dgemm 2021-11-12 17:34:58 -08:00
Edoardo Apra
e040328baf
got rid of tcgmsg calls 2020-06-08 19:08:02 -07:00
edoapra
fb56fc5da7
missing files with blas calls 2020-03-16 14:34:52 -07:00
Jeff Hammond
32c27219d3 remove unused entry points
these entry points were commented-out in favor of subroutines already.
2019-02-19 11:47:09 -08:00
Eric Bylaska
080ea66ca2 fixed parallel printing...EJB 2018-08-08 07:45:07 -07:00
Huub Van Dam
7c7acfaa72 HvD: The bug fix earlier today indicated that there was a lack of understanding
as to how the restart file should be handled. I have added some documentation
specifying the state of the restart file when routines operating on it 
return.
2014-05-03 07:06:49 +00:00
Huub Van Dam
3a38b63731 HvD: A couple of fixes in handling the restart file (.fdrst).
1. The subroutine STPR_PUT_GENAT_RESTART had the peculiar behavior
   of deleting the restart file before opening it with STATUS="NEW".
   The disadvantage of this was that incase anything went wrong with
   the OPEN statement the restart data is distroyed and the calculation
   needs to be rerun from the beginning. (Also not all runtimes take
   kindly to deleting files that you are still using, see next point).

   It seems that the reason for deleting the file is opening it with
   STATUS="NEW" which causes modern runtimes to abort the calculation
   if the file already exists. Of course the file could be opened with
   STATUS="UNKNOWN" but if you try and open a file that is already open
   then the file position remains where it is, whereas if the file
   was not open you could be sure that after the open statement the
   file position is at the beginning. This creates the difference
   between overwriting the restart data (the intended result) versus
   appending the restart data.

   None of this kind of trouble would occur if every routine 
   interacting with the restart file did this correctly. I.e. OPEN the
   file, do what you need to do, and CLOSE the file. If this practice
   is adhered to then the file should be closed when entering 
   STPR_PUT_GENAT_RESTART. 

   * The first fix is to check that the file is actually closed and if
     not detect that as a fatal error because fundamental assumptions
     are violated.

2. The subroutine STPR_GET_GENAT_RESTART would open the restart file
   and read it. But the file was closed only when the restart file was
   incompatible with the current calculation. If the restart file was
   OK then the data would be read until the end but the file never
   closed (hence, most likely, the weird stuff going on in
   STPR_PUT_GENAT_RESTART). This caused problems on Cascade with the
   Intel compilers in that the restart file got deleted and then
   code crashed with I/O errors like:

      unexpected disconnect completion event from [0:g232]

   and 

      forrtl: severe (104): incorrect STATUS= specifier value for
      connected file, unit 69, file <some file>.fdrst

   These problems disappeared when the UTIL_FILE_UNLINK call was 
   removed.

   * The second fix is the close the restart file when we are done
     reading it.
2014-05-03 01:10:41 +00:00
Huub Van Dam
c9dae29468 HvD: Added some documentation as part of an effort to figure out
why restarts seem to fail on Cascade. This check-in does not
include a fix but I am currently testing an idea on the machine.
2014-05-01 22:33:27 +00:00
Huub Van Dam
78b7adf804 HvD: Adding Doxygen stuff. 2014-04-30 23:03:40 +00:00
Huub Van Dam
872c126f38 HvD: The Stepper TS and MIN directives are essentially obsolete as
they are overriden by TASK OPTIMIZE and TASK SADDLE. This can lead to
confusing outcomes (like error messages that point to issues that are
unrelated to the actual problem). A few small modifications were made
to allude to the what is really happening in the code.
2013-07-12 22:05:54 +00:00
Huub Van Dam
b8c6e9d5b1 HvD: Minor edits (white space, typos in comments). 2012-08-14 17:20:54 +00:00
Edoardo Apra
8579160998 yet another fix for actlist numerical hessian 2011-11-03 20:51:03 +00:00
Edoardo Apra
93baf1bf01 fixed bug for hessian when actlist was present.
added hessian_compress when actlist is used to avoid passing rubbish
generated by the non-actlist'ed atoms. I will add a QA test
2011-11-03 18:24:10 +00:00
Huub Van Dam
97f303e6f8 HvD: In the CVS era the $Id: $ tags in the source code files would
automatically be expanded to include useful information about the
checkin (including the file's revision number). With the switch over
to SVN this was lost because SVN only does this expansion if you 
explicitly ask for it (for every single file). 

I have added a script to the contrib directory that sets the appropriate
property to get SVN to do this expansion. This script will make it easy
to do this every time new source files are added. It is called
svn_expand_Id, the script contains some comments that explain the issue
and how it addresses this.  

This checkin sets this property for a subset of the relevant files
(trying to commit all files at once failed with svn crashing). 
In future the script will only affect those files for which the property
was not set before.
2010-10-29 18:04:21 +00:00
Theresa Windus
23c4f54524 Make print none really be no printing. 2006-02-08 16:30:51 +00:00
Edoardo Apra
fd9f6b506c make single step numerical gradient work in parallel 2005-01-25 21:22:34 +00:00
Marat Valiev
95af559c0d missing endif 2004-02-09 23:20:41 +00:00
Yuri Alexeev
e7a49b08a2 added single differencing Hessian calculations, meant for using in geometry optimization and saddle point search 2004-02-09 23:08:50 +00:00
Marat Valiev
95c9259441 enabled fixed atoms in numerical hessian generation 2004-02-06 19:24:32 +00:00
Bert de Jong
601c913391 Numerical gradient, setting print level for minus step from none to low 2003-11-14 21:43:08 +00:00
Carl Fahlstrom
96856ded6d Change errquit to 3 arguments, with last one an error code 2003-10-17 22:58:40 +00:00
Carl Fahlstrom
8d3623ce8a Move .f to .F - Including log of .f
RCS file: /msrc/proj/mss/nwchem/src/stepper/stpr_chkhess.f,v
Working file: stpr_chkhess.f
head: 1.2
branch:
locks: strict
access list:
symbolic names:
        release-4-5-patches: 1.2.0.24
        release-4-5: 1.2
        bettis: 1.2
        release-4-1-patches: 1.2.0.22
        release-4-1: 1.2
        release-4-0-1: 1.2
        release-4-0-patches: 1.2.0.20
        release-4-0: 1.2
        v3-3-1: 1.2
        release-3-3-patches: 1.2.0.18
        release-3-3: 1.2
        shipping-3-2-1: 1.2
        release-3-2-1-patches: 1.2.0.16
        release-3-2-1: 1.2
        release-3-2-patches: 1.2.0.14
        release-3-2: 1.2
        release-3-1-patches: 1.2.0.12
        release-3-1: 1.2
        northwestern-io-1-devel: 1.2.0.10
        northwestern-io-1: 1.2.0.8
        release-3-0-patches: 1.2.0.6
        release-3-0: 1.2
        march-10: 1.2
        release-2-0-patches: 1.2.0.4
        release-2-0: 1.2
        syr-passion-1: 1.2
        alpha-1-1-1: 1.2
        alpha-1-1-fixes: 1.2.0.2
        alpha-1-1: 1.2
        module_configurability: 1.1
        before_module_configurability: 1.1
        alpha-0: 1.1
        paragon_port_940720: 1.1
keyword substitution: kv
total revisions: 2;     selected revisions: 2
description:
----------------------------
revision 1.2
date: 1995/03/31 01:45:22;  author: d3g681;  state: Exp;  lines: +5 -5
RJH: Print control and tidied output
----------------------------
revision 1.1
date: 1994/06/24 20:42:15;  author: d3e129;  state: Exp;
first integration of stepper
rak
2003-10-17 22:35:29 +00:00
Edoardo Apra
0e8b35b693 created util_jacobinosort
jacobi diag that does NOT reorder the eigenvalues
this was need to get decent grid invariance
2003-01-18 03:58:34 +00:00
Ricky Kendall
37de6cf58b rtdb had wrong type. was okay because it was only used as a pointer passed so it should not have generated errors. Now has correct type 2000-10-30 22:40:00 +00:00
Theresa Windus
91b7731aa1 get rid of unitialized variable warnings 2000-10-25 22:50:16 +00:00
Theresa Windus
130c1614ef Initial cleaning of uninitialized variables. 2000-10-23 16:24:13 +00:00
Edoardo Apra
4487fa9814 stpr_sjacobi.F moved to util/ 2000-08-28 23:26:59 +00:00
Ricky Kendall
30c7517ca6 sort of fixed print level problem 1999-08-16 22:49:01 +00:00
Ricky Kendall
794d1cb365 changes for semi-automatic dimesioning of nwchem 1999-07-14 00:29:13 +00:00
Ricky Kendall
8eaa5e8eb4 fixed double question mark bugs for IBM 1999-07-08 19:11:02 +00:00
Robert Harrison
d3657ac8a1 remove active list at end of hessian; eliminate spurious converge test 1999-05-31 23:26:57 +00:00
Ricky Kendall
b0d2b27f68 modified output of directions info 1999-01-19 23:50:04 +00:00
Ricky Kendall
6be11b69e3 always use external statements for functions 1999-01-15 19:51:50 +00:00
Theresa Windus
87015c7b6a Changed print_none to print_low when doing the numerical hessian. This will
give the energy and gradient at each point in the difference.
1998-12-11 23:35:22 +00:00
Ricky Kendall
d4cb0d09db info about what a debye is 1998-09-29 16:48:50 +00:00
Theresa Windus
33971b6a1e Changed the close status of file 44 (itap44) back to keep so that
mode following in stepper will work for saddle point searches.
1998-09-28 18:44:26 +00:00
Robert Harrison
e039334a28 disable printing from gradient/energy code by default when doing finite difference for the hessian - any print option in the module will override this 1998-08-12 22:01:46 +00:00
Robert Harrison
d20bf4cb2a print control for ecce movectors for geometry opt 1998-08-01 02:19:58 +00:00
Ricky Kendall
266cb2d057 minor changes 1998-05-05 21:48:13 +00:00
Michel Dupuis
5356245212 just making prettier ... 1998-04-21 19:17:09 +00:00
Michel Dupuis
adbb248cb7 stepper now converges based on gradient maximum 1998-04-21 06:57:32 +00:00
Robert Harrison
4464a150a8 corrected testing of active actom list and stopped projecting out rotn/trans if have frozen out some atoms 1998-03-13 01:28:16 +00:00
Ricky Kendall
ed127de78e new geometry printing routines 1998-01-09 15:25:38 +00:00
Ricky Kendall
518bebe2b8 added geom print of new geometry in stpr_walk 1997-12-28 10:43:36 +00:00
Ricky Kendall
324d8c455f time constraints for fd hessian added 1997-12-05 12:33:58 +00:00
Ricky Kendall
ee164ea92a fixed long line so it would compile 1997-12-03 10:54:50 +00:00
Ricky Kendall
1d7e707dbc changed ok but to failed: in ecce print 1997-12-03 10:18:17 +00:00
Ricky Kendall
973810bfca updated conversion unit we need the physical constants api 1997-12-01 21:50:33 +00:00