tests/SE/regtest-2/ch2o_pm6.inp: array RECV_META has value 1 which is greater than the upper bound of 0

Thomas Spura thomas... at googlemail.com
Fri Apr 29 13:01:48 CEST 2011


Hi list,

I'm trying to compile cp2k with intel compiler and platform mpi and
run into a segfault:
tests/SE/regtest-2$ mpirun -np 2 ../../../exe/Linux-x86-64-intel/
cp2k.popt ch2o_pm6.inp
[snip]
 Number of orbital
functions:                                                 10
 Number of independent orbital
functions:                                     10

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total
energy    Change
 
------------------------------------------------------------------------------
MPI Application rank 1 killed before MPI_Finalize() with signal 9
________________________________________________________________________________________

After compiling with boundchecking, this error is displayed:
tests/SE/regtest-2$ mpirun -np 2 ../../../exe/Linux-x86-64-intel/
cp2k.popt ch2o_pm6.inp
[snip]
 Number of orbital
functions:                                                 10
 Number of independent orbital
functions:                                     10

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total
energy    Change
 
------------------------------------------------------------------------------
forrtl: severe (408): fort: (2): Subscript #1 of the array RECV_META
has value 1 which is greater than the upper bound of 0

Image              PC                Routine            Line
Source
cp2k.popt-orig-fl  0000000004F921F1  Unknown               Unknown
Unknown
cp2k.popt-orig-fl  0000000004F911C5  Unknown               Unknown
Unknown
cp2k.popt-orig-fl  0000000004F3A37A  Unknown               Unknown
Unknown
cp2k.popt-orig-fl  0000000004EEE172  Unknown               Unknown
Unknown
cp2k.popt-orig-fl  0000000004EED08E  Unknown               Unknown
Unknown
cp2k.popt-orig-fl  00000000049B5A2D  dbcsr_transformat        1357
dbcsr_transformations.F
cp2k.popt-orig-fl  00000000049A2DA6  dbcsr_transformat         823
dbcsr_transformations.F
cp2k.popt-orig-fl  0000000004926AF0  dbcsr_operations_         792
dbcsr_operations.F
cp2k.popt-orig-fl  00000000049508A7  dbcsr_operations_        1113
dbcsr_operations.F
cp2k.popt-orig-fl  0000000000426540  cp_dbcsr_interfac        2977
cp_dbcsr_interface.F
cp2k.popt-orig-fl  0000000002182A54  cp_dbcsr_operatio         778
cp_dbcsr_operations.F
cp2k.popt-orig-fl  0000000000D4DB6C  qs_mo_methods_mp_         459
qs_mo_methods.F
cp2k.popt-orig-fl  0000000000F6DAFC  qs_scf_diagonaliz         610
qs_scf_diagonalization.F
cp2k.popt-orig-fl  0000000000F41B0D  qs_scf_mp_scf_env         650
qs_scf.F
cp2k.popt-orig-fl  0000000000F3CE3F  qs_scf_mp_scf_            363
qs_scf.F
cp2k.popt-orig-fl  0000000000C1AA5D  qs_energy_mp_qs_e         224
qs_energy.F
cp2k.popt-orig-fl  0000000000C19305  qs_energy_mp_qs_e         115
qs_energy.F
cp2k.popt-orig-fl  0000000000C38F7E  qs_force_mp_qs_fo         227
qs_force.F
cp2k.popt-orig-fl  0000000000598684  force_env_methods         219
force_env_methods.F
cp2k.popt-orig-fl  0000000002798FE3  cp_eval_at_               125
gopt_f77_methods.F
cp2k.popt-orig-fl  0000000001EFF65B  bfgs_optimizer_mp         190
bfgs_optimizer.F
cp2k.popt-orig-fl  00000000005FD9F5  geo_opt_mp_cp_geo          90
geo_opt.F
cp2k.popt-orig-fl  0000000000410BF1  cp2k_runs_mp_cp2k         340
cp2k_runs.F
cp2k.popt-orig-fl  000000000040E426  cp2k_runs_mp_run_        1114
cp2k_runs.F
cp2k.popt-orig-fl  000000000040C6F2  MAIN__                    291
cp2k.F
cp2k.popt-orig-fl  000000000040AA9C  Unknown               Unknown
Unknown
libc.so.6          00002B11E9BBF154  Unknown               Unknown
Unknown
cp2k.popt-orig-fl  000000000040A9C9  Unknown               Unknown
Unknown
MPI Application rank 1 exited before MPI_Finalize() with status 152

Is there a way to further track this down, if this is a compiler
problem or mpi or cp2k?

Greetings,
    Thomas

________________________________________________________________________________________
________________________________________________________________________________________

P.S. To be able to compile, I need to add this patch (maybe this could
be added in cvs, with a better name vor gammmma):
Index: src/cluster_methods.F
===================================================================
RCS file: /cvsroot/cp2k/cp2k/src/cluster_methods.F,v
retrieving revision 1.10
diff -u -r1.10 cluster_methods.F
--- src/cluster_methods.F	16 Feb 2011 14:29:26 -0000	1.10
+++ src/cluster_methods.F	29 Apr 2011 10:31:50 -0000
@@ -411,7 +411,7 @@
     INTEGER, DIMENSION(:), POINTER           :: part_i
     INTEGER, DIMENSION(:, :, :), POINTER     :: box_p
     LOGICAL                                  :: failure, orthorhombic
-    REAL(dp)                                 :: alpha, beta, gamma
+    REAL(dp)                                 :: alpha, beta, gammmma
     REAL(dp), ALLOCATABLE, DIMENSION(:, :)   :: xyz, xyz_tmp
     REAL(dp), DIMENSION(3)                   :: abc, cell_center,
dbox, lbox
     REAL(dp), DIMENSION(3, 3)                :: g, h, h_inv, u
@@ -429,7 +429,7 @@
                   h=h, h_inv=h_inv, &
                   alpha=alpha, &
                   beta=beta, &
-                  gamma=gamma, &
+                  gamma=gammmma, &
                   abc=abc)
     !
     !
@@ -447,8 +447,8 @@
     ! g = canonical h
     g(:,:) = 0.0_dp
     g(1,1) = abc(1)
-    g(1,2) = abc(2) * COS(radians * gamma)
-    g(2,2) = abc(2) * SIN(radians * gamma)
+    g(1,2) = abc(2) * COS(radians * gammmma)
+    g(2,2) = abc(2) * SIN(radians * gammmma)
     g(1,3) = abc(3) * COS(radians * beta)
     g(2,3) = ( abc(2) * abc(3) * COS(radians * alpha) - g(1,2) *
g(1,3) ) / g(2,2)
     g(3,3) = SQRT( abc(3)**2 - g(1,3)**2 - g(2,3)**2 )
@@ -502,7 +502,7 @@
        WRITE(*,'(T2,A,3F12.4)') routineN//' u(:,3)=',u(:,3)
        WRITE(*,'(T2,A,F12.4)') routineN//'  alpha=',alpha
        WRITE(*,'(T2,A,F12.4)') routineN//'   beta=',beta
-       WRITE(*,'(T2,A,F12.4)') routineN//'  gamma=',gamma
+       WRITE(*,'(T2,A,F12.4)') routineN//'  gamma=',gammmma
        WRITE(*,'(T2,A,3F12.4)') routineN//'    abc=',abc
        WRITE(*,'(T2,A,3F12.4)') routineN//'lbox(:)=',lbox(:)
        WRITE(*,'(T2,A,3I4)') routineN//'   nbox=',nbox
Index: src/qs_ot_minimizer.F
===================================================================
RCS file: /cvsroot/cp2k/cp2k/src/qs_ot_minimizer.F,v
retrieving revision 1.74
diff -u -r1.74 qs_ot_minimizer.F
--- src/qs_ot_minimizer.F	25 Feb 2011 13:54:46 -0000	1.74
+++ src/qs_ot_minimizer.F	29 Apr 2011 10:31:50 -0000
@@ -1454,7 +1454,7 @@
                                                 do_ks, do_scp_dft, &
                                                 do_scp_nddo,
enable_flip, &
                                                 forget_history
-    REAL(KIND=dp)                            :: beta, eta, gamma,
omega, &
+    REAL(KIND=dp)                            :: beta, eta, gammma,
omega, &
                                                 sigma, sigma_dec,
sigma_min, &
                                                 tmp, tmp2
     REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: f, x
@@ -1477,7 +1477,7 @@
     do_ener = qs_ot_env ( 1 ) % settings % do_ener

     beta=qs_ot_env ( 1 ) % settings % broyden_beta
-    gamma=qs_ot_env ( 1 ) % settings % broyden_gamma
+    gammma=qs_ot_env ( 1 ) % settings % broyden_gamma
     IF (adaptive_sigma) THEN
         IF (qs_ot_env ( 1 ) % broyden_adaptive_sigma .LT. 0.0_dp)
THEN
             sigma=qs_ot_env ( 1 ) % settings % broyden_sigma
@@ -1672,10 +1672,10 @@
             CALL cp_dbcsr_set(qs_ot_env(ispin)%matrix_x,
0.0_dp,error=error)
             CALL cp_dbcsr_add(qs_ot_env(ispin)%matrix_x, &
                 qs_ot_env(ispin)%matrix_h_x(i)%matrix,&
-                alpha_scalar=1.0_dp,beta_scalar=(1.0_dp-
gamma),error=error)
+                alpha_scalar=1.0_dp,beta_scalar=(1.0_dp-
gammma),error=error)
             CALL cp_dbcsr_add(qs_ot_env(ispin)%matrix_x, &
                 qs_ot_env(ispin)%matrix_h_x(circ_index(diis_bound))
%matrix,&
-                alpha_scalar=1.0_dp,beta_scalar=gamma,error=error)
+                alpha_scalar=1.0_dp,beta_scalar=gammma,error=error)
         ENDDO
     ELSE
         ! Construct G



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