kpoints in 5.2 vs 5.3

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liam

kpoints in 5.2 vs 5.3

#1 Post by liam » Fri Dec 07, 2012 7:51 pm

I was doing benchmarks for vasp 5.3 and noticed that it was 3-4 times slower than 5.2 for the same parameters. Comparing the OUTCARs, I noticed that the kpoints were different for the same input. For a 3x3x3 monk grid, it gave 14 k-points in 5.3 and 10 k-points in 5.2. I hope to find that by making the k-points the same, the benchmark will come out about the same speeds, but I am curious about the physical reason for the new behavior.

I noticed that both versions give approximately the same energy but off by an order of 1E-3:
vasp 5.2: E0 = -.44152118E+03
vasp 5.3: E0 = -.44152538E+03
In the OUTCAR, 5.3 finds constrained configuration C_1 while 5.2 finds group C_1h.
Is this a bug?

I see that using -Doldsym in the makefile will keep the old behavior for k-point generation but I'm insure if the new behavior is better.

I found the "benchmark" on this site: http://docs.notur.no/uit/misc/benchmarks2011/vasp
I'm also using 32 cores for the calculation. 5.2 took 381 minutes while 5.3 took 1231 minutes.

My makefiles are essentially the same for both versions: I'm using gcc 4.5.

Code: Select all

FC=mpif90?-ffree-form?-ffree-line-length-none?-fopenmp?
FCL=$(FC)?
CPP_?=?./preprocess?<$*.F?|?/usr/bin/cpp?-P?-C?-traditional?>$*$(SUFFIX)?
FFLAGS?=?
OFLAG?=?-O2
OFLAG_HIGH?=?$(OFLAG)?
OBJ_HIGH?=?
OBJ_NOOPT?=?
DEBUG?=?-FR?-O0?
INLINE?=?$(OFLAG)?
BLAS=?-L$(ACMLMP_HOME)/lib?-lacml_mp
LAPACK=?../vasp.5.lib/lapack_double.o?
SCA=-L$(SCA_HOME)/lib?-lscalapack?$(SCA_HOME)/lib/blacsC.a?$(SCA_HOME)/lib/blacsF77.a?$(SCA_HOME)/lib/blacs.a
LIB?=?-L../vasp.5.lib?-ldmy?../vasp.5.lib/linpack_double.o?$(LAPACK)?$(BLAS)?$(SCA)
LINK?=?-L$(FFTW_HOME)/lib?-lfftw3_threads?-lfftw3
CPP?=?$(CPP_)?-DMPI?-DHOST=\"GFortran\"?\
	-Dkind8?-DRPROMU_DGEMV?-DRPROMU_DGEMV?-DLONGCHAR?\
	-DCACHE_SIZE=12000?-Davoidalloc?-DNGZhalf?\
	-DMPI_BLOCK=8000?-DscaLAPACK?-Doldsym
FFT3D?=?fftmpiw.o?fftmpi_map.o?fftw3d.o?fft3dlib.o
INCS=-I$(FFTW_HOME)/include
Last edited by liam on Fri Dec 07, 2012 7:51 pm, edited 1 time in total.

support_vasp
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Re: kpoints in 5.2 vs 5.3

#2 Post by support_vasp » Tue Sep 10, 2024 2:24 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP


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