CPU > 100% with serial version VASP

Questions regarding compilation of VASP on various platforms.

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CPU > 100% with serial version VASP

Postby xujc1983 » Wed Jul 30, 2014 6:32 am

hello, everyone,
I have compiled serial version VASP 5.3.5 with ifort-12.1.5, icc-12.1.5 and openmpi-1.6.5 without any error.
But, when I run VASP (serial version) in a node (AMD, 4 core), the CPU utility is greater than 100%, even 1800%.

Could someone help me to find where the error is.
Thanks for advanced!

----------------------
PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
35726 user 20 0 2386m 36m 7804 R 1835.6 0.0 2:56.37 vasp_test
----------------------

following are some important lines in Makefile (copy from makefile.linux_ifc_p4)
FC=ifort
CPP = $(CPP_) -DHOST=\"LinuxIFC\" \
-DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf
FFLAGS = -FR -names lowercase -assume byterecl -I/share/apps/intel-12.1/mkl/include/fftw

MKLROOT=/share/apps/intel-12.1/mkl
MKL_PATH=$(MKLROOT)/lib/intel64
MKL_FFTW_PATH=$(MKLROOT)/interfaces/fftw3xf/

BLAS= -lguide -mkl
LAPACK= $(MKL_PATH)/libmkl_intel_lp64.a
FFT3D = fft3dfurth.o fft3dlib.o x)
Last edited by xujc1983 on Wed Jul 30, 2014 6:32 am, edited 1 time in total.
xujc1983
 

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