Cezary Czaplewski [Fri, 28 May 2021 08:58:07 +0000 (10:58 +0200)]
wham Adam's changes
Cezary Czaplewski [Fri, 28 May 2021 08:50:40 +0000 (10:50 +0200)]
cluster_wham Adam's changes
Cezary Czaplewski [Tue, 21 Jul 2020 11:12:07 +0000 (13:12 +0200)]
cluster wham test homo small memory single sco
Cezary Czaplewski [Mon, 20 Jul 2020 23:56:18 +0000 (01:56 +0200)]
test homo small memory single sco
Cezary Czaplewski [Mon, 20 Jul 2020 08:26:04 +0000 (10:26 +0200)]
cmake -DUNRES_SUMSLD
Cezary Czaplewski [Sun, 19 Jul 2020 18:04:36 +0000 (20:04 +0200)]
wham scratch & unres symm
Cezary Czaplewski [Sat, 18 Jul 2020 16:56:39 +0000 (18:56 +0200)]
maxres=7000
Cezary Czaplewski [Wed, 15 Jul 2020 13:38:38 +0000 (15:38 +0200)]
dfa IDFAMAX=25000
Cezary Czaplewski [Sat, 4 Jul 2020 17:33:18 +0000 (19:33 +0200)]
external ilen
Cezary Czaplewski [Sat, 4 Jul 2020 17:29:37 +0000 (19:29 +0200)]
$SCRATCHDIR/distance instead of /tmp/distance
Cezary Czaplewski [Fri, 26 Jun 2020 12:34:14 +0000 (14:34 +0200)]
dfa IDFAMAX 20000
Cezary Czaplewski [Tue, 23 Jun 2020 08:24:09 +0000 (10:24 +0200)]
pdbread-mult
Cezary Czaplewski [Tue, 16 Jun 2020 13:10:49 +0000 (15:10 +0200)]
maxdim_cont=maxres*1000
Cezary Czaplewski [Tue, 16 Jun 2020 11:56:16 +0000 (13:56 +0200)]
dfa idfamax 15000
Cezary Czaplewski [Tue, 16 Jun 2020 06:27:32 +0000 (08:27 +0200)]
dfa nfgtasks
Cezary Czaplewski [Mon, 15 Jun 2020 23:30:57 +0000 (01:30 +0200)]
cluster correction
Cezary Czaplewski [Mon, 15 Jun 2020 21:46:12 +0000 (23:46 +0200)]
dfa & cluster
Cezary Czaplewski [Sun, 7 Jun 2020 23:05:42 +0000 (01:05 +0200)]
ctest checkgrad_dfa fgproc=2
Cezary Czaplewski [Sun, 7 Jun 2020 22:32:04 +0000 (00:32 +0200)]
ctest dock fgproc=2
Cezary Czaplewski [Sun, 7 Jun 2020 21:46:13 +0000 (23:46 +0200)]
DFA FGPROC=1 correction
Cezary Czaplewski [Sun, 7 Jun 2020 20:14:19 +0000 (22:14 +0200)]
DFA & lipid
Cezary Czaplewski [Sat, 6 Jun 2020 22:13:35 +0000 (00:13 +0200)]
make update
Cezary Czaplewski [Sat, 6 Jun 2020 21:43:01 +0000 (23:43 +0200)]
DFA parallel correction
Cezary Czaplewski [Sat, 6 Jun 2020 15:14:46 +0000 (17:14 +0200)]
Adam's cluster & unres corrections
Cezary Czaplewski [Fri, 29 May 2020 21:48:13 +0000 (23:48 +0200)]
cmake update
Cezary Czaplewski [Fri, 29 May 2020 21:37:19 +0000 (23:37 +0200)]
small corrections
Cezary Czaplewski [Fri, 29 May 2020 20:49:01 +0000 (22:49 +0200)]
Adam's changes
Cezary Czaplewski [Fri, 22 May 2020 21:49:39 +0000 (23:49 +0200)]
Adam's corrections
Cezary Czaplewski [Sun, 17 May 2020 07:47:14 +0000 (09:47 +0200)]
homology energy correction and MREMD LANG restart
Cezary Czaplewski [Fri, 15 May 2020 11:46:25 +0000 (13:46 +0200)]
MREMD LANG correction
Cezary Czaplewski [Fri, 15 May 2020 06:09:02 +0000 (08:09 +0200)]
max_template=50
Cezary Czaplewski [Thu, 7 May 2020 00:03:28 +0000 (02:03 +0200)]
dist homology matrix clean update
Cezary Czaplewski [Sat, 2 May 2020 19:15:06 +0000 (21:15 +0200)]
cluster & wham Adam's PBC corrections
Cezary Czaplewski [Sat, 2 May 2020 18:53:04 +0000 (20:53 +0200)]
xdrf2pdb Adam's PBC correction
Cezary Czaplewski [Sun, 19 Apr 2020 10:38:03 +0000 (12:38 +0200)]
wham & cluster maxres=5000
Cezary Czaplewski [Sun, 19 Apr 2020 09:14:03 +0000 (11:14 +0200)]
CMAKE_EXE_LINKER_FLAGS -mcmodel=medium -shared-intel
Cezary Czaplewski [Sun, 19 Apr 2020 06:44:06 +0000 (08:44 +0200)]
maxres 5000
Cezary Czaplewski [Sun, 19 Apr 2020 02:56:22 +0000 (04:56 +0200)]
Adam's corrections
Cezary Czaplewski [Sat, 11 Apr 2020 15:17:25 +0000 (17:17 +0200)]
ctest ref files and values
Cezary Czaplewski [Sat, 11 Apr 2020 13:08:39 +0000 (15:08 +0200)]
readpdb correction
Cezary Czaplewski [Thu, 9 Apr 2020 19:23:36 +0000 (21:23 +0200)]
readpdb-mult and other Adam's corrections
Cezary Czaplewski [Sun, 5 Apr 2020 23:23:25 +0000 (01:23 +0200)]
cluster wham readpdb & ctest ref val
Cezary Czaplewski [Sun, 5 Apr 2020 21:32:43 +0000 (23:32 +0200)]
ctest ref val for readpdb_mult
Cezary Czaplewski [Sun, 5 Apr 2020 21:11:51 +0000 (23:11 +0200)]
unres readpdb-mult
Cezary Czaplewski [Sun, 5 Apr 2020 20:06:00 +0000 (22:06 +0200)]
ctest awk correct
Cezary Czaplewski [Sun, 5 Apr 2020 19:23:24 +0000 (21:23 +0200)]
ctest ref val
Cezary Czaplewski [Sun, 5 Apr 2020 17:34:28 +0000 (19:34 +0200)]
ctest awk
Cezary Czaplewski [Sun, 5 Apr 2020 17:02:43 +0000 (19:02 +0200)]
ctest rev val newcorr
Cezary Czaplewski [Sun, 5 Apr 2020 08:18:08 +0000 (10:18 +0200)]
ctest ref val
Cezary Czaplewski [Sun, 5 Apr 2020 08:04:51 +0000 (10:04 +0200)]
ctest ref 1DKZcut-min
Cezary Czaplewski [Sun, 5 Apr 2020 07:21:24 +0000 (09:21 +0200)]
ctest 2 correction
Cezary Czaplewski [Sun, 5 Apr 2020 07:09:03 +0000 (09:09 +0200)]
ctest correction to last update
Cezary Czaplewski [Sun, 5 Apr 2020 06:29:54 +0000 (08:29 +0200)]
ctest tol & diff awk
Cezary Czaplewski [Sat, 4 Apr 2020 23:08:40 +0000 (01:08 +0200)]
readpdb & fort.2 from unres
Cezary Czaplewski [Wed, 1 Apr 2020 18:42:29 +0000 (20:42 +0200)]
pdbread & boxshift
Cezary Czaplewski [Mon, 30 Mar 2020 22:57:44 +0000 (00:57 +0200)]
src-HCD-5D with no 5D
Cezary Czaplewski [Mon, 30 Mar 2020 12:22:55 +0000 (14:22 +0200)]
wham cluster newcorr -DFIVEDIAG
Cezary Czaplewski [Sat, 28 Mar 2020 23:50:00 +0000 (00:50 +0100)]
Adam's corrections
Cezary Czaplewski [Fri, 27 Mar 2020 17:40:15 +0000 (18:40 +0100)]
Adam's 5D respa
Cezary Czaplewski [Fri, 27 Mar 2020 00:58:41 +0000 (01:58 +0100)]
ctest dock srun correction
Cezary Czaplewski [Fri, 27 Mar 2020 00:53:17 +0000 (01:53 +0100)]
ctest dock srun
Cezary Czaplewski [Thu, 26 Mar 2020 22:07:41 +0000 (23:07 +0100)]
ctest dock 5D
Cezary Czaplewski [Thu, 26 Mar 2020 19:31:40 +0000 (20:31 +0100)]
update HCD-5D
Cezary Czaplewski [Tue, 24 Mar 2020 23:13:29 +0000 (00:13 +0100)]
5D update
Cezary Czaplewski [Tue, 24 Mar 2020 07:01:06 +0000 (08:01 +0100)]
src-HCD-5D update
Cezary Czaplewski [Tue, 24 Mar 2020 01:45:14 +0000 (02:45 +0100)]
make cp src-HCD-5D
Cezary Czaplewski [Tue, 24 Mar 2020 01:23:10 +0000 (02:23 +0100)]
copy src_MD-M-SAXS-homology src-HCD-5D
Cezary Czaplewski [Sun, 22 Mar 2020 20:44:49 +0000 (21:44 +0100)]
ctest dock wham ref max Cv
Cezary Czaplewski [Sun, 22 Mar 2020 20:10:45 +0000 (21:10 +0100)]
ctest rm n_ene
Cezary Czaplewski [Sun, 22 Mar 2020 18:45:43 +0000 (19:45 +0100)]
cmake ftn okeanos cray XC40 correction
Cezary Czaplewski [Sun, 22 Mar 2020 18:41:48 +0000 (19:41 +0100)]
cmake ftn okeanos cray XC40
Cezary Czaplewski [Sun, 22 Mar 2020 14:31:22 +0000 (15:31 +0100)]
ctest newcorr dfa dell15
Cezary Czaplewski [Sun, 22 Mar 2020 14:17:37 +0000 (15:17 +0100)]
ctest dfa newcorr dell15
Cezary Czaplewski [Sun, 22 Mar 2020 14:05:09 +0000 (15:05 +0100)]
ctest dfa newcorr
Cezary Czaplewski [Sun, 22 Mar 2020 13:33:50 +0000 (14:33 +0100)]
ctest dfa wham check
Cezary Czaplewski [Sun, 22 Mar 2020 11:52:51 +0000 (12:52 +0100)]
ctest dfa
Cezary Czaplewski [Sun, 22 Mar 2020 11:21:36 +0000 (12:21 +0100)]
ctest newcorr & dfa
Cezary Czaplewski [Sun, 22 Mar 2020 09:32:55 +0000 (10:32 +0100)]
ctest dfa wham
Cezary Czaplewski [Sun, 22 Mar 2020 09:12:45 +0000 (10:12 +0100)]
ctest dfa files cx
Cezary Czaplewski [Sun, 22 Mar 2020 00:18:01 +0000 (01:18 +0100)]
ctest dfa
Cezary Czaplewski [Sat, 21 Mar 2020 14:44:02 +0000 (15:44 +0100)]
ctest and default UNRES_MD_FF
Cezary Czaplewski [Sat, 21 Mar 2020 01:42:48 +0000 (02:42 +0100)]
ctest NEWCORR ref values
Cezary Czaplewski [Fri, 20 Mar 2020 21:02:01 +0000 (22:02 +0100)]
ctest NEWCORR
Cezary Czaplewski [Fri, 20 Mar 2020 18:25:20 +0000 (19:25 +0100)]
ctest dock cluster pdbref
Cezary Czaplewski [Fri, 20 Mar 2020 16:12:51 +0000 (17:12 +0100)]
ctest cluster uniq output (avoid in dash "Over 10000 iterations in SIVADE")
Cezary Czaplewski [Fri, 20 Mar 2020 16:05:05 +0000 (17:05 +0100)]
ctest dock wham ref value
Cezary Czaplewski [Fri, 20 Mar 2020 13:50:11 +0000 (14:50 +0100)]
ctest csa - commented
Cezary Czaplewski [Fri, 20 Mar 2020 13:49:00 +0000 (14:49 +0100)]
ctest dock wham and old source rm
Cezary Czaplewski [Fri, 20 Mar 2020 13:33:34 +0000 (14:33 +0100)]
ctest wham newcorr
Cezary Czaplewski [Fri, 20 Mar 2020 11:24:43 +0000 (12:24 +0100)]
ctest dock NEWCORR
Cezary Czaplewski [Fri, 20 Mar 2020 10:43:20 +0000 (11:43 +0100)]
cluster debug off
Cezary Czaplewski [Fri, 20 Mar 2020 02:01:04 +0000 (03:01 +0100)]
dock wham diff
Cezary Czaplewski [Thu, 19 Mar 2020 23:32:19 +0000 (00:32 +0100)]
ctest UNRES_M_CHECKGRAD1_homology ene ref
Cezary Czaplewski [Thu, 19 Mar 2020 22:29:18 +0000 (23:29 +0100)]
ctest checkgrad delta=1.0e-4 update
Cezary Czaplewski [Thu, 19 Mar 2020 22:01:07 +0000 (23:01 +0100)]
ctest checkgrad delta=1.0e-4
Cezary Czaplewski [Thu, 19 Mar 2020 21:59:26 +0000 (22:59 +0100)]
cmake NEWCORR
Cezary Czaplewski [Thu, 19 Mar 2020 17:55:07 +0000 (18:55 +0100)]
ctest ref ene
Cezary Czaplewski [Thu, 19 Mar 2020 16:08:42 +0000 (17:08 +0100)]
correct theta_abinitio_old_ext.parm
Cezary Czaplewski [Thu, 19 Mar 2020 15:13:30 +0000 (16:13 +0100)]
ctest UNRES_M_ss_static_min
Cezary Czaplewski [Thu, 19 Mar 2020 14:25:40 +0000 (15:25 +0100)]
rm JESTEM printout
projects / unres.git / log