Problem "compilation of vasp in quad core processor"

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saurabh@iacs
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Problem "compilation of vasp in quad core processor"

#1 Post by saurabh@iacs » Sat May 05, 2007 10:58 am

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..............
Last edited by saurabh@iacs on Sat May 05, 2007 10:58 am, edited 1 time in total.
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admin
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Problem "compilation of vasp in quad core processor"

#2 Post by admin » Mon May 07, 2007 1:00 pm

The error is probably due to your system (installation mpich, or the setup of your parallel queues). Please ask your system administrator.
Please also check whether the $MPI environment variables are passed on proprerly when your job is executed.
Last edited by admin on Mon May 07, 2007 1:00 pm, edited 1 time in total.
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midair77
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Problem "compilation of vasp in quad core processor"

#3 Post by midair77 » Mon May 21, 2007 9:04 pm

Please check your machines.Linux in your mpich's share folder and if you used torque for pbs and make sure your nodes file for pbs_server specified the machines and their availble procs/cores.
Last edited by midair77 on Mon May 21, 2007 9:04 pm, edited 1 time in total.
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