Hi!
Has anyone tested VASP on quad-core microprocessors running under anykind of linux?Does it correctly parallelize?
Thanks
VASP and quad-cores
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Tomás
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VASP and quad-cores
Last edited by Tomás on Mon Apr 16, 2007 1:24 pm, edited 1 time in total.
Tomás
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midair77
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VASP and quad-cores
Yes, it seemed to do just fine but performance is horrible on Intel Woodcrest with shared L2 cache. Running Vtune, my vendor sale's engineer and with helps from Intel, we saw some 25% cache misses / core on Woodcrest 5130.
Last edited by midair77 on Tue May 01, 2007 1:19 am, edited 1 time in total.
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saurabh@iacs
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VASP and quad-cores
Dear All,
We are trying to build VASP on 4 node rocks cluster (1master+3 slaves)with each node has two quad core intel processors. We are using mpich. We are using mpif90 compiler. The executable has been made but when we are giving job using the command " mpirun -np 1 vasp" it is running fine.
But the problem comes when we using -np 2 or any higher value than 2 (2-32 we can give by priciple). The problem is it is then running on master only for the no of time we have specified the np but not going to the nodes.
$mpirun -np 4 vasp
and the output is..........
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.26 15Dec04 complex
POSCAR found : 2 types and 2 ions
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.26 15Dec04 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.26 15Dec04 complex
POSCAR found : 2 types and 2 ions
POSCAR found : 2 types and 2 ions
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.26 15Dec04 complex
POSCAR found : 2 types and 2 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
LDA part: xc-table for Ceperly-Alder, standard interpolation
LDA part: xc-table for Ceperly-Alder, standard interpolation
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... 1
reading WAVECAR
FFT: planning ... 1
reading WAVECAR
FFT: planning ... 1
reading WAVECAR
FFT: planning ... 1
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
entering main loop
N E dE d eps ncg rms rms(c)
entering main loop
N E dE d eps ncg rms rms(c)
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.685125772597E+02 0.68513E+02 -0.35447E+03 6726 0.309E+02
DAV: 1 0.685125772597E+02 0.68513E+02 -0.35447E+03 6726 0.309E+02
DAV: 1 0.685125772597E+02 0.68513E+02 -0.35447E+03 6726 0.309E+02
DAV: 1 0.685125772597E+02 0.68513E+02 -0.35447E+03 6726 0.309E+02
DAV: 2 -0.149979110646E+01 -0.70012E+02 -0.64861E+02 7120 0.105E+02
DAV: 2 -0.149979110646E+01 -0.70012E+02 -0.64861E+02 7120 0.105E+02
DAV: 2 -0.149979110646E+01 -0.70012E+02 -0.64861E+02 7120 0.105E+02
DAV: 2 -0.149979110646E+01 -0.70012E+02 -0.64861E+02 7120 0.105E+02
DAV: 3 -0.625533898536E+01 -0.47555E+01 -0.47105E+01 8154 0.269E+01 0.190E+00
DAV: 3 -0.625533898536E+01 -0.47555E+01 -0.47105E+01 8154 0.269E+01 0.190E+00
DAV: 3 -0.625533898536E+01 -0.47555E+01 -0.47105E+01 8154 0.269E+01 0.190E+00
DAV: 3 -0.625533898536E+01 -0.47555E+01 -0.47105E+01 8154 0.269E+01 0.190E+00
DAV: 4 -0.606930411104E+01 0.18603E+00 -0.62447E-01 7900 0.763E+00 0.692E-01
DAV: 4 -0.606930411104E+01 0.18603E+00 -0.62447E-01 7900 0.763E+00 0.692E-01
DAV: 4 -0.606930411104E+01 0.18603E+00 -0.62447E-01 7900 0.763E+00 0.692E-01
DAV: 4 -0.606930411104E+01 0.18603E+00 -0.62447E-01 7900 0.763E+00 0.692E-01
DAV: 5 -0.605683871628E+01 0.12465E-01 -0.14889E-01 7596 0.275E+00 0.143E-01
DAV: 5 -0.605683871628E+01 0.12465E-01 -0.14889E-01 7596 0.275E+00 0.143E-01
DAV: 5 -0.605683871628E+01 0.12465E-01 -0.14889E-01 7596 0.275E+00 0.143E-01
DAV: 5 -0.605683871628E+01 0.12465E-01 -0.14889E-01 7596 0.275E+00 0.143E-01
DAV: 6 -0.605793610175E+01 -0.10974E-02 -0.13460E-02 8084 0.469E-01 0.294E-02
DAV: 6 -0.605793610175E+01 -0.10974E-02 -0.13460E-02 8084 0.469E-01 0.294E-02
DAV: 6 -0.605793610175E+01 -0.10974E-02 -0.13460E-02 8084 0.469E-01 0.294E-02
DAV: 6 -0.605793610175E+01 -0.10974E-02 -0.13460E-02 8084 0.469E-01 0.294E-02
DAV: 7 -0.605791783326E+01 0.18268E-04 -0.33598E-04 7770 0.841E-02
DAV: 7 -0.605791783326E+01 0.18268E-04 -0.33598E-04 7770 0.841E-02
DAV: 7 -0.605791783326E+01 0.18268E-04 -0.33598E-04 7770 0.841E-02
DAV: 7 -0.605791783326E+01 0.18268E-04 -0.33598E-04 7770 0.841E-02
1 F= -.60579178E+01 E0= -.60582714E+01 d E =0.106074E-02
writing wavefunctions
1 F= -.60579178E+01 E0= -.60582714E+01 d E =0.106074E-02
writing wavefunctions
1 F= -.60579178E+01 E0= -.60582714E+01 d E =0.106074E-02
1 F= -.60579178E+01 E0= -.60582714E+01 d E =0.106074E-02
writing wavefunctions
p0_24859: p4_error: interrupt SIGx: 15
p0_24860: p4_error: interrupt SIGx: 15
p0_24861: p4_error: interrupt SIGx: 15
PROBLEM................ :-(
........................ PLEASE HELP..............
We are trying to build VASP on 4 node rocks cluster (1master+3 slaves)with each node has two quad core intel processors. We are using mpich. We are using mpif90 compiler. The executable has been made but when we are giving job using the command " mpirun -np 1 vasp" it is running fine.
But the problem comes when we using -np 2 or any higher value than 2 (2-32 we can give by priciple). The problem is it is then running on master only for the no of time we have specified the np but not going to the nodes.
$mpirun -np 4 vasp
and the output is..........
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.26 15Dec04 complex
POSCAR found : 2 types and 2 ions
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.26 15Dec04 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.26 15Dec04 complex
POSCAR found : 2 types and 2 ions
POSCAR found : 2 types and 2 ions
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.26 15Dec04 complex
POSCAR found : 2 types and 2 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
LDA part: xc-table for Ceperly-Alder, standard interpolation
LDA part: xc-table for Ceperly-Alder, standard interpolation
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... 1
reading WAVECAR
FFT: planning ... 1
reading WAVECAR
FFT: planning ... 1
reading WAVECAR
FFT: planning ... 1
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
entering main loop
N E dE d eps ncg rms rms(c)
entering main loop
N E dE d eps ncg rms rms(c)
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.685125772597E+02 0.68513E+02 -0.35447E+03 6726 0.309E+02
DAV: 1 0.685125772597E+02 0.68513E+02 -0.35447E+03 6726 0.309E+02
DAV: 1 0.685125772597E+02 0.68513E+02 -0.35447E+03 6726 0.309E+02
DAV: 1 0.685125772597E+02 0.68513E+02 -0.35447E+03 6726 0.309E+02
DAV: 2 -0.149979110646E+01 -0.70012E+02 -0.64861E+02 7120 0.105E+02
DAV: 2 -0.149979110646E+01 -0.70012E+02 -0.64861E+02 7120 0.105E+02
DAV: 2 -0.149979110646E+01 -0.70012E+02 -0.64861E+02 7120 0.105E+02
DAV: 2 -0.149979110646E+01 -0.70012E+02 -0.64861E+02 7120 0.105E+02
DAV: 3 -0.625533898536E+01 -0.47555E+01 -0.47105E+01 8154 0.269E+01 0.190E+00
DAV: 3 -0.625533898536E+01 -0.47555E+01 -0.47105E+01 8154 0.269E+01 0.190E+00
DAV: 3 -0.625533898536E+01 -0.47555E+01 -0.47105E+01 8154 0.269E+01 0.190E+00
DAV: 3 -0.625533898536E+01 -0.47555E+01 -0.47105E+01 8154 0.269E+01 0.190E+00
DAV: 4 -0.606930411104E+01 0.18603E+00 -0.62447E-01 7900 0.763E+00 0.692E-01
DAV: 4 -0.606930411104E+01 0.18603E+00 -0.62447E-01 7900 0.763E+00 0.692E-01
DAV: 4 -0.606930411104E+01 0.18603E+00 -0.62447E-01 7900 0.763E+00 0.692E-01
DAV: 4 -0.606930411104E+01 0.18603E+00 -0.62447E-01 7900 0.763E+00 0.692E-01
DAV: 5 -0.605683871628E+01 0.12465E-01 -0.14889E-01 7596 0.275E+00 0.143E-01
DAV: 5 -0.605683871628E+01 0.12465E-01 -0.14889E-01 7596 0.275E+00 0.143E-01
DAV: 5 -0.605683871628E+01 0.12465E-01 -0.14889E-01 7596 0.275E+00 0.143E-01
DAV: 5 -0.605683871628E+01 0.12465E-01 -0.14889E-01 7596 0.275E+00 0.143E-01
DAV: 6 -0.605793610175E+01 -0.10974E-02 -0.13460E-02 8084 0.469E-01 0.294E-02
DAV: 6 -0.605793610175E+01 -0.10974E-02 -0.13460E-02 8084 0.469E-01 0.294E-02
DAV: 6 -0.605793610175E+01 -0.10974E-02 -0.13460E-02 8084 0.469E-01 0.294E-02
DAV: 6 -0.605793610175E+01 -0.10974E-02 -0.13460E-02 8084 0.469E-01 0.294E-02
DAV: 7 -0.605791783326E+01 0.18268E-04 -0.33598E-04 7770 0.841E-02
DAV: 7 -0.605791783326E+01 0.18268E-04 -0.33598E-04 7770 0.841E-02
DAV: 7 -0.605791783326E+01 0.18268E-04 -0.33598E-04 7770 0.841E-02
DAV: 7 -0.605791783326E+01 0.18268E-04 -0.33598E-04 7770 0.841E-02
1 F= -.60579178E+01 E0= -.60582714E+01 d E =0.106074E-02
writing wavefunctions
1 F= -.60579178E+01 E0= -.60582714E+01 d E =0.106074E-02
writing wavefunctions
1 F= -.60579178E+01 E0= -.60582714E+01 d E =0.106074E-02
1 F= -.60579178E+01 E0= -.60582714E+01 d E =0.106074E-02
writing wavefunctions
p0_24859: p4_error: interrupt SIGx: 15
p0_24860: p4_error: interrupt SIGx: 15
p0_24861: p4_error: interrupt SIGx: 15
PROBLEM................ :-(
........................ PLEASE HELP..............
Last edited by saurabh@iacs on Sat May 05, 2007 6:10 am, edited 1 time in total.