[CPMD-list] Memory usage
Prof. Balasubramanian Sundaram
bala at jncasr.ac.in
Mon Dec 13 09:26:40 CET 2004
Dear Axel,
I could run your input file here on 3-CPUs of our distributed
memory
cluster (each node is a Pentium 4 with 1GB RAM). At step 5 of the
minimization
run, the process was taking 219MB of memory on each processor. So, the
total
job on a single CPU should take around 600MB memory or so.
Oops!
As I was typing this mail, I tried running this job on a single
node, and
it failed memory allocation. So, it could be that the code requires more
memory initially to set up things (grid etc..).
Have you compiled your kernel for large memory support? The .config
file for your kernel should contain a line like this:
CONFIG_HIGHMEM4G=y
If I understand it right, standard installations of any distribution may
not have
turned this feature ON. So, you may have to get the source and compile
it.
This could be one issue.
(for the record: the machine I ran it on runs kernel 2.4.22, and is from
a
Mandrake distribution, with compiler IFORT 8.1.018, and Intel MKL 7.0)
Good Luck,
Bala
Axel Klix wrote:
>
> Dear all,
>
> I just installed a new PC with a RedHat 9 Linux and apparently 3GB of
> memory (the specs say it has 4GB, though...)
> I'm trying to run the attached problem, however, I cannot increase the
> cut-off above 55 without having cpmd terminate and complaining about not
> enough memory. However, at a cutoff of 55 it uses only 30% of the
> physical memory. Can anybody help me?
> Thank you very much in advance.
>
> Axel
>
> --
> Axel Klix
> University of Tokyo, NERL Tokaimura
> Phone: +81 - (0)29-287-8918
> email: aklix at utnl.jp
>
> ------------------------------------------------------------------------
> GENERATE ATOMIC BASIS SET
> Li SLATER ORBITALS
> 1S ALPHA= 2.6906 OCCUPATION= 2.00
> 2S ALPHA= 0.6396 OCCUPATION= 1.00
> F SLATER ORBITALS
> 2S ALPHA= 2.5638 OCCUPATION= 2.00
> 2P ALPHA= 2.5500 OCCUPATION= 5.00
> Be SLATER ORBITALS
> 1S ALPHA= 3.6848 OCCUPATION= 2.00
> 2S ALPHA= 0.9560 OCCUPATION= 2.00
>
>
> INITIALIZATION TIME: 0.47 SECONDS
>
> *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 80104/ 857492 kBYTES ***
> *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 80332/1000684 kBYTES ***
>
> ****************************************************************
> PROCESSOR 0 ALLOCATION OF 30276 WORDS OF MEMORY FAILED
> ****************************************************************
>
> *** MEMORY| THE NEW SIZE OF THE PROGRAM IS 110796/1097716 kBYTES ***
>
> ================================================================
> BIG MEMORY ALLOCATIONS
> PME 52548080 GDE 13137020
> CATOM 12110400 SCR 10542318
> C0 10509608 C2 10509608
> SC0 10509600 EIGR 3828000
> PSI 2590058 YF 2590058
> ----------------------------------------------------------------
> [PEAK NUMBER 72] PEAK MEMORY 138230473 = 1105.8 MBytes
> ================================================================
> STOPGM! STACK OF MAIN CALLS:
> STOPGM! CALL ATOMWF
>
> PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (XXMAT)
>
> ------------------------------------------------------------------------
> ! $Id: cpmd-init-wave.in,v 1.3 2004/04/26 15:23:09 akohlmey Exp $
> ! Wavefunction optimization template for bulk 32 Water.
> ! Tested with CPMD v3.7 and v3.5.
>
> &CPMD
> OPTIMIZE WAVEFUNCTION
> CONVERGENCE
> 1.0e-6 1.0e-6
> SPLINE POINTS
> 5001
> SPLINE RANGE
> 5
> &END
>
> &DFT
> NEWCODE
> EXCHANGE CORRELATION TABLE NO
> FUNCTIONAL BLYP
> GC-CUTOFF
> 5.0e-6
> &END
>
> &SYSTEM
> ANGSTROM
> SYMMETRY
> 14
> CHARGE
> 0.0
> CELL
> 10.9473 1.0 1.0 0.0 0.0 0.0
> CUTOFF
> 60.0
> &END
> &ATOMS
> ATOMIC CHARGES
> 1.0
> -1.0
> 2.0
> ISOTOPE
> 6.941
> 18.9984
> 9.012182
> *Li_GO_BLYP.psp
> LMAX=S
> 15
> 3.7395 4.7023 5.2880
> -4.3007 0.6717 2.0325
> 1.1204 -4.3142 0.7210
> 0.1838 2.3598 5.1773
> -2.8324 -3.6128 3.8552
> -2.3896 4.2000 3.4894
> -0.9055 -0.2143 -4.9493
> 4.1490 -3.2333 1.8712
> 4.0291 1.9823 0.5018
> -2.1893 2.8040 -4.5917
> 2.8607 1.0325 -4.4428
> 3.8112 -0.0611 2.2648
> 2.0426 1.9851 2.4187
> 4.9511 -0.0490 4.6450
> 1.6903 -0.2590 4.1438
> 0.8453 0.8729 -0.6008
> 3.9615 -1.5332 -4.3083
> 4.3836 3.2792 -2.4894
> -5.1797 -0.1693 -0.6988
> -0.0564 -1.8924 -0.9392
> 5.1907 -3.9327 -4.4099
> -1.7330 -2.8380 0.9947
> -1.6816 2.5830 1.2386
> -4.3836 -0.3883 -3.7954
> -1.6039 1.4682 3.7327
> -4.4973 3.9892 1.0476
> 2.2193 4.2035 -1.2648
> -1.5312 -4.2008 -1.3721
> -4.7671 4.3727 5.3217
> 3.5581 -5.3220 3.0288
> 0.8686 -3.3826 4.7887
> 4.7688 -5.3548 -0.2231
> *F_GO_BLYP.psp
> LMAX=P
> 32
> 2.9384 -0.2707 5.3511
> -1.7432 -3.1023 -2.9361
> 3.7214 1.9451 2.7214
> 5.1548 0.5147 0.7282
> -2.4300 2.6759 2.6609
> -4.8428 -0.6781 3.1658
> 0.5830 -1.2629 -2.2130
> -5.4489 -2.3707 2.0324
> -5.3751 1.6461 3.5073
> 0.0851 -1.4624 2.4509
> -1.7958 -3.0936 -5.0332
> 1.7942 -4.8234 -3.0577
> -4.3735 -5.4508 1.1197
> 5.2709 -0.1558 -4.5622
> 5.0681 -2.9553 -2.6638
> -0.3609 3.7521 1.4211
> 3.0015 5.1046 -4.2047
> 4.1222 -4.8556 1.6792
> 2.3849 -2.6677 4.5004
> 3.1210 2.1711 -3.3102
> 0.3751 2.2973 -4.0789
> 2.0600 -2.8427 1.5683
> -1.6865 -2.6303 2.7875
> -0.0230 3.9390 4.3636
> -3.5983 2.3561 -3.7501
> -5.3493 -5.3597 -4.8328
> 3.8125 4.0766 -0.9907
> -2.8764 -4.0534 0.9627
> 1.1443 -1.3832 0.4135
> 0.9853 1.1989 4.0599
> -1.8414 -0.5073 2.1419
> 0.3918 -0.9389 -4.0145
> -1.5278 1.3995 -5.4038
> 1.4184 4.6767 0.5674
> 3.8039 -4.0137 3.7978
> 1.3254 -4.7789 -4.9474
> 0.9703 5.4520 3.2084
> -0.6571 -3.3925 -0.2431
> 5.2836 3.0096 2.0130
> -3.1537 -5.2690 2.5502
> 4.3082 -1.8197 3.7887
> -5.3375 2.5581 -2.4338
> -2.9167 4.0455 5.3434
> -2.5595 -1.4329 -3.9835
> 5.1593 -3.9573 -0.8089
> -3.0875 3.5577 0.2043
> -1.5613 -0.8838 -0.0816
> 2.3694 -0.8417 2.0515
> 1.9676 4.2222 4.3289
> -4.4987 0.7791 -2.4264
> -1.1776 -1.1100 4.0711
> -2.8889 0.8196 0.7193
> -2.5908 2.7651 -1.5524
> 4.3971 -3.0579 -5.3476
> 1.4114 3.4656 2.2127
> 5.4100 -1.8369 -1.2698
> -2.4570 4.7557 -1.3267
> -0.8807 0.9486 0.4790
> 4.9774 3.5330 4.1447
> -4.1363 -2.7557 3.4922
> 2.2423 1.5406 0.5172
> 2.0714 -1.5105 -3.4625
> 0.7822 3.5936 -2.2339
> 0.8637 1.6415 -2.0876
>
> *Be_GO_BLYP.psp
> LMAX=S
> 8
> 0.9563 4.5709 3.9580
> 1.0470 -1.2410 -3.2703
> -3.4718 -4.8077 1.6256
> 1.9803 -5.2278 -3.9317
> -4.9224 -1.9807 2.9500
> -1.1090 -1.3482 2.9843
> -2.5797 3.8152 -1.1281
> -1.9988 -2.5636 -3.9203
> 4.9575 2.4945 3.1614
> 3.6329 -2.9165 4.3622
> 0.8210 3.8894 1.4386
> -4.3605 1.9944 -2.9000
> -1.8576 0.2069 0.5785
> 5.2037 -2.8769 -1.5371
> 0.6754 2.4480 -2.7575
> 1.6103 -1.5842 1.3610
>
> &END
>
> ------------------------------------------------------------------------
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://cpmd.org/mailman/listinfo/cpmd-list
More information about the CPMD-list
mailing list