It has been nearly eight days since I posted and trust me, quite a few things got done during this time. Having made some (not much) progress in manuscript on Thursday and part of Friday, weekend started off with a party Our department’s annual potluck. Couldn’t believe there were so many people and the hall, kitchen .. were all pretty crowded. But Chye bros (Jim and Matt), one of their friends and myself found the quietness of upstairs to eat as well as discuss several things - Aikido (Japanese traditional art, hope I got the spelling right), and you probably guessed it right - softball preparations for next season. You may think it’s way too early to be talking about it, but it’s one of the things responsible for making Team Fiziks a Family and will probably make it a Dynasty at the end of next season.

Much of the weekend was spent in some relaxation, shoveling snow (I have come to realize that this is a very good exercise - it can make one sweat even when it’s 10 F outside!) and trying to debug the errors associated with execution of parallel version of VASP 4.6.28. However, same errors persisted and I didn’t go too far ahead with it. It was good to talk to an old buddy of mine, currently in New Jersey area, but he has got himself into a certain Rental-Car related problem. Since it was a been there, done that kind of a thing, it wasn’t hard to convince him that everything will be okay soon, as long as information interchange remained consistent.

The new week got off to a decent start as I made some more progress in noting down certain results for the manuscript and Laxmi (laxmi.phy.mtu.edu - one of our research machines) came back to life, after Dave (Kraus) had worked on it. Later on that day, I did move couple of research machines around in the department and glad that they are all working fine. Now that Laxmi was back, on Tuesday, I worked on getting all the required programs installed/compiled/transferred (list is quite big : Crystal98, Crystal03, Gaussian98, Gaussian03, Grace, mpeg_encode, whirlgif, tex2image, openbabel, JMol, XCrySDen, MolDen, Adobe Reader, PINE 4.64, Java, and so on …). Another thing I had to do was to restore backed up data of users’ HOME directories from some other machine and make sure that (in view of previous hacking/cracking attempts) only certain machines could access this one.

Much of Wednesday went in running couple of test calculations on Laxmi and these have yielded expected results. Once I finish restoring one other user’s research data (about 95GB), it should be pretty much all set for production again. Having spent some time in getting touch with a DELL representative for some laptop related problem (Inpiron 5100, system complains that hard drive is missing!), I once again realized that their automatic call handling system sucks pretty bad - their desktops are OK but I haven’t had any luck with their laptops I just need to figure out a method to retrieve data from the old hard drive, though I have been told that the data on it has already been backed up.

The good part of the day (or the month) was yet to come : I got in touch with few of Intel’s authorized resellers (one in Bloomington, MN - who transferred the call to someone else in Boston, MA) to see if I can get a copy of version 8.x of FORTRAN and C compilers. Though the latter person promised to get back to me with some favourable information soon, I got directly in touch with an Intel Support Technician - hoping that he/she wouldn’t be from a call center in some other country. Fortunately, it was somebody in California and unfortunately, he redirected me back to their re-sellers. Last call, pretty much out of desperation, did what I wanted : I just had to register the non-commerically downloaded products for Premier Support and I would be entitled for previous versions too. If only Intel explicitly mentioned what Premier Support actually is, my worries would have ended a long time ago. By the way, if you are now wondering what the error message was (running on 2 processors), here it is…

running on    2 nodes
distr:  one band on    1 nodes,    2 groups
vasp.4.6.28 25Jul05 complex
POSCAR found :  4 types and   18 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ...           1
reading WAVECAR
the WAVECAR file was read sucessfully
LAPACK: Routine ZPOTRF failed!           8
LAPACK: Routine ZPOTRF failed!           8

Having managed to get version 8.x and 7.x of Intel compilers, situation only got worse as the error message remained the same At this point, I must thank the help offered by VASP Tech Support and Andri Arnaldsson (from University of Washington) - they have been pretty quick in their responses, sent their copies of Makefiles along with several tips and tricks. Changing compiler versions, using a previous version of MPICH (1.2.7p1 to be precise), repeating compilation many times with different BLAS, LAPACK libraries … nothing helped. Taking a break for an hour and watching an episode of South Park seemed to have helped. A modification in the key words used for Google! search and reading some discussion forum lot more carefully, I found that adding three lines at the end of VASP Makefile (what this does is to reduce the level of optimization for mpi.F), the error vanished and the calculations started running smoothly. I repeated the same calculation using 2, 4, 6 and 8 processors and noticed a slightly strange behavior - when the number of processors was 2, 4 or 8, energy optimization is exactly same as in a serial calculation but when the number of processors is 2*N (N=3 in this case), energy optimization route is different - final result is still exactly the same. Though I have to do more trials (say 3, 5, 7, 9, 10 processors) to completely convince myself, it appears to me that using 2^N processors does the trick. Like Dave Kraus mentioned once before - knowing what trick works is certainly important, but knowing why that trick works is even more important. As parallel version is running, the actual work in our proposed big project starts from now on

Coming to other things that have happened over the last eight days - some of the major league teams I follow (and support), have been doing pretty good : Pistons with their best record in NBA, Patriots improving their defense and offense have been inspiring. If only I was used to alcohol, I would have joined the 72 Dolphins’ champagne party, when Colts lost last week at home. Packers’ performance is the only big disappointment for me. Snow has been as usual in Houghton and I did take quite a few good pictures of the campus during the weekend (yet to be posted). I will be driving to Marquette tonight and once again sometime during next week - that will be my winter break celebration. Now that Christmas is just around the corner, a poem that Dave (Bezotte) got makes me think how our cat, Shady, will celebrate this Christmas - the feeling growing stronger every time I read it. For your own pleasure, read on…

A Cat’s Christmas

‘T was the night before Christmas
and all through the house
Not a creature was stirring
not even a mouse

‘Cuz the cat had pounced on him
and tore him apart-
Ate his mousey intestines
and chewed up his heart

Kitty thought th heard sleighbells,
which made him take a pause-
He stopped daintily licking
the blood from his claws

“Must be Santa,�? thought Kitty
(that quite clever cat)
‘Cuz nobody else climbs down
the chimney like that

Indeed it was ol’ Santa,
so jolly and fat
With a huge load of presents
and all for the cat!

“Wow, the best Christmas ever!”
Kitty thought with a purr,
Then he coughed up a hairball
and shed some more fur.