From: Karunesh Arora (arora_at_biomath.nyu.edu)
Date: Mon Feb 07 2005 - 14:07:18 CST
Hi,
I am trying to use NAMD version 2.5b Origin-MPI to run LES (locally
enchanced sampling). But jobs stops with MPI error pasted below.
On turning off LES option NAMD works ok.
Even NAMD Origin-2000 single processor works fine with LES option on.
But I would like to use more than one processor since its a huge system
and single processor will take ages to complete. So the question is
is LES option supported on multiple processors? If yes is it only SGI
version that is not working?
Please I will appreciate any help on this.
Please also let me know if you need me to send some files for testing.
many thanks
Karunesh
See ERROR Message below:
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Info: STRUCTURE SUMMARY:
Info: 52180 ATOMS
Info: 37252 BONDS
Info: 28029 ANGLES
Info: 18961 DIHEDRALS
Info: 1030 IMPROPERS
Info: 0 EXCLUSIONS
Info: 7051 FIXED ATOMS
Info: 48398 RIGID BONDS
Info: 3269 RIGID BONDS BETWEEN FIXED ATOMS
Info: 705 LOCALLY ENHANCED ATOMS AVAILABLE
Info: 705 LOCALLY ENHANCED ATOMS ENABLED
Info: 90258 DEGREES OF FREEDOM
Info: 18825 HYDROGEN GROUPS
Info: 3782 HYDROGEN GROUPS WITH ALL ATOMS FIXED
Info: TOTAL MASS = 326439 amu
Info: TOTAL CHARGE = -26.12 e
Info: *****************************
Info: Entering startup phase 0 with 29344 kB of memory in use.
Info: Entering startup phase 1 with 29344 kB of memory in use.
Info: Entering startup phase 2 with 32192 kB of memory in use.
Info: Entering startup phase 3 with 32192 kB of memory in use.
Info: PATCH GRID IS 4 (PERIODIC) BY 4 (PERIODIC) BY 4 (PERIODIC)
Info: REMOVING COM VELOCITY 0.0112909 0.0102584 -0.0164928
Info: Entering startup phase 4 with 39424 kB of memory in use.
Info: PME using 2 (max of 2 and 2) processors for FFT and reciprocal sum.
Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done.
Info: Entering startup phase 5 with 53376 kB of memory in use.
Info: Entering startup phase 6 with 53376 kB of memory in use.
Info: Entering startup phase 7 with 53376 kB of memory in use.
Info: COULOMB TABLE R-SQUARED SPACING: 0.0625
Info: COULOMB TABLE SIZE: 2309 POINTS
Info: NONZERO IMPRECISION IN COULOMB TABLE: 0 1.32349e-23
Info: Entering startup phase 8 with 54656 kB of memory in use.
Info: Finished startup with 58880 kB of memory in use.
TCL: Minimizing for 10000 steps
MPI: MPI_COMM_WORLD rank 1 has terminated without calling MPI_Finalize()
MPI: Received signal 10
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