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 11:01:48 UTC 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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