[CPMD-list] uspp problem

[Ivaylo Ivanov]

Hello all,
I'm having a problem using CPMD 3.7.2 with ultrasoft pseudopotentials on the
Compaq Alpha server (lemieux) at the Pittsburgh Supercomputing center. The same
input runs with no apparent difficulties using Troullier-Martins PPs or with
USPPs on an IBM SP platform. If anyone has had experience running on the same
architecture and knows about this problem, please let me know how to resolve it.
Any input would be greatly appreciated.Thank you.

Sincerely, Ivaylo Ivanov

Here is an exerpt from the input file:

&CPMD
    OPTIMIZE WAVEFUNCTION
    PCG MINIMIZE
    UNIT HESSIAN
    mOLECULAR dYNAMICS
    rESTART cOORDINATES vELOCITIES wAVEFUNCTION lATEST
    LSD
    TIMESTEP
     5.0
    MAXSTEP
     2600
    STORE
     200
    EMASS
     800.D0
    TEMPERATURE
     300
    NOSE IONS
     300. 500
    TRAJECTORY SAMPLE
     5
    RESTFILE
     2
&DFT
    FUNCTIONAL BP
    GC-CUTOFF
    1.0E-05
&END
&SYSTEM
   SYMMETRY
    8
   CELL
    25.5 1.0 0.85 0. 0. 0.
   CUTOFF
    28.0
   CHARGE
    0.
  MULTIPLICITY
    11.
&END
&ATOMS
*O_VDB_BP.uspp NEWF BINARY 
LMAX=P LOC=P
..............
*H_VDB_BP.uspp NEWF BINARY 
LMAX=S
..............
*C_VDB_BP.uspp NEWF BINARY 
LMAX=P LOC=P
..........
*N_VDB_BP.uspp NEWF BINARY 
LMAX=P LOC=P
..............
*Mn_VDB_BP.uspp NEWF BINARY 
LMAX=D LOC=D
..............
ISOTOPE
15.9994
2.01410
12.01115
14.0067
54.93800
CONSTRAINTS
FIX ATOMS
9
150 164 170 156 161 152 147 169 144
FIX STRUCTURE
1
     DIST 174 7 -999
END CONSTRAINTS
&END


Here is the output:
.............

 NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
   1  4.957E-01   9.505E-03    -990.293725    0.000E+00     27.86
 LINE SEARCH : LAMBDA=.169           ENERGY =          -1032.9356
   2  4.952E-01   9.506E-03    -990.807894   -5.142E-01     31.88
 LINE SEARCH : LAMBDA=.237           ENERGY =          -1074.2195
   3  6.153E-01   7.977E-03   -1032.080818   -4.127E+01     33.02
 LINE SEARCH : LAMBDA=.248           ENERGY =          -1094.9185
   4  3.028E-01   4.850E-03   -1077.159149   -4.508E+01     29.16
 LINE SEARCH : LAMBDA=.384           ENERGY =          -1102.6279
   5  2.180E-01   2.868E-03   -1094.857543   -1.770E+01     27.13
 LINE SEARCH : LAMBDA=.582           ENERGY =          -1109.3259
   6  4.833E-02   2.492E-03   -1102.646254   -7.789E+00    106.75
 LINE SEARCH : LAMBDA=.599           ENERGY =          -1112.6360
   7  2.741E-02   2.053E-03   -1109.331357   -6.685E+00     29.26
 LINE SEARCH : LAMBDA=.691           ENERGY =          -1114.4586
   8  2.429E-02   1.161E-03   -1112.597411   -3.266E+00     23.27
 LINE SEARCH : LAMBDA=.447           ENERGY =          -1115.3939
   9  1.586E-02   9.121E-04   -1114.447950   -1.851E+00     26.32
 LINE SEARCH : LAMBDA=.411           ENERGY =          -1116.0871
  10  1.691E-02   7.629E-04   -1115.452530   -1.005E+00     24.97
 LINE SEARCH : LAMBDA=.469           ENERGY =          -1116.8200
  11  1.418E-02   8.122E-04   -1116.143979   -6.914E-01     26.06
 LINE SEARCH : LAMBDA=.510           ENERGY =          -1117.3461
  12  1.392E-02   5.740E-04   -1116.846097   -7.021E-01     23.72
 LINE SEARCH : LAMBDA=.434           ENERGY =          -1117.7142
  13  1.640E-02   5.112E-04   -1117.356211   -5.101E-01     23.17
 LINE SEARCH : LAMBDA=.455           ENERGY =          -1118.0642
  14  1.200E-02   4.792E-04   -1117.733713   -3.775E-01     24.24
prun: /scratch2/6/ivanov/ARG/ARG_fep/rla_h2o_box_uspp/cpmd.x (pid 639644) killed
 by signal 6
prun: generating backtrace for /scratch2/6/ivanov/ARG/ARG_fep/rla_h2o_box_uspp/c
pmd.x /local/core/rms/499817/core.cpmd.x.iam64.0
Welcome to the Ladebug Debugger Version 68 (built Sep 16 2002 for Tru64 UNIX)
------------------
object file name: /scratch2/6/ivanov/ARG/ARG_fep/rla_h2o_box_uspp/cpmd.x
core file name: /local/core/rms/499817/core.cpmd.x.iam64.0
Reading symbolic information ...done
Core file produced from executable 'cpmd.x'

forrtl: severe (174): SIGSEGV, segmentation fault occurred

 
-- 
Ivaylo Ivanov
Center for Molecular Modeling
University of Pennsylvania,   Tel: (215)573 8697
231 S. 34th St.               Fax: (215)573 6233
Philadelphia, PA 19104        E-mail:iivanov at cmm.chem.upenn.edu