[Swift-devel] workflow hung?

[Veronika V. Nefedova]

Hi,

I am testing an extend Molecular Dynamics workflow -- and it seems to be 
hung after the first 3 steps of the workflow. The fourth step consists of 
68 jobs that could/should be ran simultaneously. All these jobs have the 
same executable, but different command line parameters. Input files for 
these 68 jobs come from step 3 of the workflow (plus 2 additional files - 
one common to all jobs, and one unique for every job). I see all these 
files on my localhost present.
The log finishes with staging out of the results of step 3 (successful) and 
then nothing happens. No files are being staged in for step 4.
This is the snapshot of the dtm file (CHARMM is step 3, CHARMM2 is step 4) 
- the place where it all hung:

(stdt_m001, psf_file_m001, crd_eq_file_m001, rst_file_m001, trj_file_m001, 
crd_min_f
ile_m001) = CHARMM (gaff_rft, gaff_prm, stdn, rtf_file_m001, prm_file_m001, 
crd_file
_m001, water_file, "system:solv_m001", "stitle:m001", 
"rtffile:parm03_gaff_all.rtf",
  "paramfile:parm03_gaffnb_all.prm", "gaff:m001_am1");
file prt_file_m001 <"solv_chg_a0.prt">;
file solv_chg_a0_m001_wham  <"solv_chg_a0_m001.wham">;
file solv_chg_a0_m001_crd  <"solv_chg_a0_m001.crd">;
file solv_chg_a0_m001_out <"solv_chg_a0_m001.out">;
file solv_chg_a0_m001_done  <"solv_chg_a0_m001_done">;

(solv_chg_a0_m001_wham, solv_chg_a0_m001_crd, solv_chg_a0_m001_out, 
solv_chg_a0_m001
_done) = CHARMM2 (standn, gaff_prm, gaff_rft, rtf_file_m001, prm_file_m001, 
psf_file
_m001, crd_eq_file_m001, prt_file_m001, "dirname:solv_chg_a0_m001", 
"system:solv_m00
1", "stitle:m001", "rtffile:parm03_gaff_all.rtf", 
"paramfile:parm03_gaffnb_all.prm",
  "gaff:m001_am1", "stage:chg", "urandseed:4880701");

The complete dtm file is on wiggum in: 
/sandbox/ydeng/alamines/swift-MolDyn-free.dtm. I am probably missing 
something here, but can't see what...

Please let me know where to look for the errors,

Thanks,

Nika