insufficient virtual memory or low CPU usage
Posted: Wed Aug 15, 2007 1:12 am
Dear All,
I am running VASP MD for calculating a 120 atoms system containing just C and H. The input parameters:
! INCAR
! electronic degrees of freedom
PREC = med
ISYM = 0 ! no symmetry
ISMEAR = 1 ; SIGMA = .2
IALGO = 48 ! algorithm to minimiz e
ISIF = 0 ! no stress calculations
!LREAL = O ! use real-space procectors (automatic)
LREAL=.TRUE.
NSIM = 8 ! use matrix-matrix operations
! ionic degree of freedom
NSW = 4000 ! number of steps
IBRION = 0 ! MD
POTIM = 1.0 ! 1 fs timestep
SMASS = 0.05 ! mass of heatbath
TEBEG = 300
MAXMIX = 40 ! rank of dielectric function is <40
IWAVPR = 10 ! TMPCAR is kept in RAM
LCHARG = F
NWRITE = 1
! end of INCAR
It is very sad that the program keeps eating my memory and finally lead to a crash:
-------------------------------------------
[blade@node19 c60h50]$ mpirun -np 2 ~/bin/vasp &
[1] 19622
[blade@node19 c60h50]$ running on 2 nodes
distr: one band on 1 nodes, 2 groups
vasp.4.6.28 25Jul05 complex
POSCAR found : 2 types and 110 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| VASP found 327 degrees of freedom |
| the temperature will equal 2*E(kin)/ (degrees of freedom) |
| this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
| The new definition is more consistent |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 7
reading WAVECAR
/usr/local/mpich/ch_p4/bin/mpirun: line 1: 19706 Killed
/home/blade/bin/vasp -p4pg /home/blade/mycal/c60h50/PI19622 -p4wd /home/blade/mycal/c60h50
p1_19715: p4_error: net_recv read: probable EOF on socket: 1
bm_list_19707: (148.332031) wakeup_slave: unable to interrupt slave 0 pid 19706
---------------------------------------------
I traced the memory usage and found that the memory usage keeps increasing. My workstation has
2 GB memory, and another PC has 4 GB memory. On either machine, the program always told me
"insufficient virtual memory" and then crashed. If I adjust the precision to "LOW", the program
does not crash but has a very very low CPU usage (maximum 0.5%). It is quite a headache.
I compiled VASP using ifort9+cmkl8 under RedHat AS 3. Could anyone help me solve the problem?
Thanks,
Chenggang Zhou
I am running VASP MD for calculating a 120 atoms system containing just C and H. The input parameters:
! INCAR
! electronic degrees of freedom
PREC = med
ISYM = 0 ! no symmetry
ISMEAR = 1 ; SIGMA = .2
IALGO = 48 ! algorithm to minimiz e
ISIF = 0 ! no stress calculations
!LREAL = O ! use real-space procectors (automatic)
LREAL=.TRUE.
NSIM = 8 ! use matrix-matrix operations
! ionic degree of freedom
NSW = 4000 ! number of steps
IBRION = 0 ! MD
POTIM = 1.0 ! 1 fs timestep
SMASS = 0.05 ! mass of heatbath
TEBEG = 300
MAXMIX = 40 ! rank of dielectric function is <40
IWAVPR = 10 ! TMPCAR is kept in RAM
LCHARG = F
NWRITE = 1
! end of INCAR
It is very sad that the program keeps eating my memory and finally lead to a crash:
-------------------------------------------
[blade@node19 c60h50]$ mpirun -np 2 ~/bin/vasp &
[1] 19622
[blade@node19 c60h50]$ running on 2 nodes
distr: one band on 1 nodes, 2 groups
vasp.4.6.28 25Jul05 complex
POSCAR found : 2 types and 110 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| VASP found 327 degrees of freedom |
| the temperature will equal 2*E(kin)/ (degrees of freedom) |
| this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
| The new definition is more consistent |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 7
reading WAVECAR
/usr/local/mpich/ch_p4/bin/mpirun: line 1: 19706 Killed
/home/blade/bin/vasp -p4pg /home/blade/mycal/c60h50/PI19622 -p4wd /home/blade/mycal/c60h50
p1_19715: p4_error: net_recv read: probable EOF on socket: 1
bm_list_19707: (148.332031) wakeup_slave: unable to interrupt slave 0 pid 19706
---------------------------------------------
I traced the memory usage and found that the memory usage keeps increasing. My workstation has
2 GB memory, and another PC has 4 GB memory. On either machine, the program always told me
"insufficient virtual memory" and then crashed. If I adjust the precision to "LOW", the program
does not crash but has a very very low CPU usage (maximum 0.5%). It is quite a headache.
I compiled VASP using ifort9+cmkl8 under RedHat AS 3. Could anyone help me solve the problem?
Thanks,
Chenggang Zhou