Ewald problems and problems creating the library

Dear community,

I have problem regarding polar molecules, similar to Jirsak's problem in the last post. Even when I try the example, I get problems.
When I try to run the water example from the examples (NPT ensemble), I get the following message:

:~/Cassandra_V1.1/Examples/NPT/water_spce> /home/mark/Cassandra_V1.1/Src/cassandra_gfortran.exe npt.inp
Beginning Cassandra Simulation

openmp_flag = F
*** Error in `/home/mark/Cassandra_V1.1/Src/cassandra_gfortran.exe': double free or corruption (!prev): 0x00000000205a5780 ***
======= Backtrace: =========
/lib64/libc.so.6(+0x7283f)[0x7f869e66183f]
/lib64/libc.so.6(+0x780ae)[0x7f869e6670ae]
/lib64/libc.so.6(+0x78db6)[0x7f869e667db6]
/home/mark/Cassandra_V1.1/Src/cassandra_gfortran.exe[0x4c8b17]
/home/mark/Cassandra_V1.1/Src/cassandra_gfortran.exe[0x4ceae0]
/home/mark/Cassandra_V1.1/Src/cassandra_gfortran.exe[0x4983e2]
/home/mark/Cassandra_V1.1/Src/cassandra_gfortran.exe[0x407b75]
/home/mark/Cassandra_V1.1/Src/cassandra_gfortran.exe[0x40a637]
/lib64/libc.so.6(__libc_start_main+0xf5)[0x7f869e610b05]
/home/mark/Cassandra_V1.1/Src/cassandra_gfortran.exe[0x401859]
======= Memory map: ========
00400000-00509000 r-xp 00000000 08:08 1629485663 /home/mark/Cassandra_V1.1/Src/cassandra_gfortran.exe
00709000-0070a000 r--p 00109000 08:08 1629485663 /home/mark/Cassandra_V1.1/Src/cassandra_gfortran.exe
0070a000-0070b000 rw-p 0010a000 08:08 1629485663 /home/mark/Cassandra_V1.1/Src/cassandra_gfortran.exe
0070b000-1ed1a000 rw-p 00000000 00:00 0
20171000-2183d000 rw-p 00000000 00:00 0 [heap]
7f869d33f000-7f869e5ef000 rw-p 00000000 00:00 0
7f869e5ef000-7f869e78d000 r-xp 00000000 08:06 33830087 /lib64/libc-2.19.so
7f869e78d000-7f869e98c000 ---p 0019e000 08:06 33830087 /lib64/libc-2.19.so
7f869e98c000-7f869e990000 r--p 0019d000 08:06 33830087 /lib64/libc-2.19.so
7f869e990000-7f869e992000 rw-p 001a1000 08:06 33830087 /lib64/libc-2.19.so
7f869e992000-7f869e996000 rw-p 00000000 00:00 0
7f869e996000-7f869e9d1000 r-xp 00000000 08:06 102175503 /usr/lib64/libquadmath.so.0.0.0
7f869e9d1000-7f869ebd0000 ---p 0003b000 08:06 102175503 /usr/lib64/libquadmath.so.0.0.0
7f869ebd0000-7f869ebd1000 r--p 0003a000 08:06 102175503 /usr/lib64/libquadmath.so.0.0.0
7f869ebd1000-7f869ebd2000 rw-p 0003b000 08:06 102175503 /usr/lib64/libquadmath.so.0.0.0
7f869ebd2000-7f869ebe8000 r-xp 00000000 08:06 33620183 /lib64/libgcc_s.so.1
7f869ebe8000-7f869ede7000 ---p 00016000 08:06 33620183 /lib64/libgcc_s.so.1
7f869ede7000-7f869ede8000 r--p 00015000 08:06 33620183 /lib64/libgcc_s.so.1
7f869ede8000-7f869ede9000 rw-p 00016000 08:06 33620183 /lib64/libgcc_s.so.1
7f869ede9000-7f869eee9000 r-xp 00000000 08:06 33576809 /lib64/libm-2.19.so
7f869eee9000-7f869f0e8000 ---p 00100000 08:06 33576809 /lib64/libm-2.19.so
7f869f0e8000-7f869f0e9000 r--p 000ff000 08:06 33576809 /lib64/libm-2.19.so
7f869f0e9000-7f869f0ea000 rw-p 00100000 08:06 33576809 /lib64/libm-2.19.so
7f869f0ea000-7f869f202000 r-xp 00000000 08:06 102718959 /usr/lib64/libgfortran.so.3.0.0
7f869f202000-7f869f401000 ---p 00118000 08:06 102718959 /usr/lib64/libgfortran.so.3.0.0
7f869f401000-7f869f402000 r--p 00117000 08:06 102718959 /usr/lib64/libgfortran.so.3.0.0
7f869f402000-7f869f404000 rw-p 00118000 08:06 102718959 /usr/lib64/libgfortran.so.3.0.0
7f869f404000-7f869f424000 r-xp 00000000 08:06 33830080 /lib64/ld-2.19.so
7f869f5dd000-7f869f605000 rw-p 00000000 00:00 0
7f869f622000-7f869f624000 rw-p 00000000 00:00 0
7f869f624000-7f869f625000 r--p 00020000 08:06 33830080 /lib64/ld-2.19.so
7f869f625000-7f869f626000 rw-p 00021000 08:06 33830080 /lib64/ld-2.19.so
7f869f626000-7f869f627000 rw-p 00000000 00:00 0
7ffd7c6f0000-7ffd7c711000 rw-p 00000000 00:00 0 [stack]
7ffd7c7d5000-7ffd7c7d7000 r-xp 00000000 00:00 0 [vdso]
7ffd7c7d7000-7ffd7c7d9000 r--p 00000000 00:00 0 [vvar]
ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall]

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
#0 0x7F869F105D47
#1 0x7F869F10634E
#2 0x7F869E6241FF
#3 0x7F869E624187
#4 0x7F869E625537
#5 0x7F869E661843
#6 0x7F869E6670AD
#7 0x7F869E667DB5
#8 0x4C8B16 in reset_coords.1878 at volume_change.f90:?
#9 0x4CEADF in volume_change_
#10 0x4983E1 in nptmc_driver_
#11 0x407B74 in MAIN__ at main.f90:?
Abgebrochen

On other machines I get the message "segmentation fault".

Another problem is creating the library by the python script. Is there any opportunity to create the library manually, for example with the NVT_MC_Ring_Fragment or NVT_MC_Fragment in Cassandra_V1.1.

Thank you very much in advance!

Best regards,
Mark

Dear Cassandra-Community,

here is a little add to my last post. When I compile Cassandra_V1.1 (and Cassandra_V1.0) I get the following messages:


mark@thorium:~/Cassandra/Cassandra_V1.0/Src> make -f Makefile.gfortran
Makefile.gfortran:139: dep.mk: Datei oder Verzeichnis nicht gefunden
./get_deps
gfortran -c -ffree-line-length-none type_definitions.f90
gfortran -c -ffree-line-length-none run_variables.f90
gfortran -c -ffree-line-length-none file_names.f90
gfortran -c -ffree-line-length-none io_utilities.f90
gfortran -c -ffree-line-length-none random_generators.f90
gfortran -c -ffree-line-length-none pair_nrg_variables.f90
gfortran -c -ffree-line-length-none pair_nrg_routines.f90
gfortran -c -ffree-line-length-none energy_routines.f90
gfortran -c -ffree-line-length-none rotation_routines.f90
gfortran -c -ffree-line-length-none input_routines.f90
gfortran -c -ffree-line-length-none simulation_properties.f90
gfortran -c -ffree-line-length-none read_write_checkpoint.f90
gfortran -c -ffree-line-length-none fragment_growth.f90
gfortran -c -ffree-line-length-none main.f90
gfortran -c -ffree-line-length-none atoms_to_place.f90
gfortran -c -ffree-line-length-none angle_dist_pick.f90
gfortran -c -ffree-line-length-none write_properties.f90
gfortran -c -ffree-line-length-none volume.f90
gfortran -c -ffree-line-length-none nvtmc_control.f90
gfortran -c -ffree-line-length-none nvtmc_driver.f90
gfortran -c -ffree-line-length-none nvt_mc_fragment_control.f90
gfortran -c -ffree-line-length-none nvt_mc_fragment_driver.f90
gfortran -c -ffree-line-length-none nptmc_control.f90
gfortran -c -ffree-line-length-none mcf_control.f90
gfortran -c -ffree-line-length-none nptmc_driver.f90
gfortran -c -ffree-line-length-none create_nonbond_table.f90
gfortran -c -ffree-line-length-none get_internal_coords.f90
gfortran -c -ffree-line-length-none clean_abort.f90
gfortran -c -ffree-line-length-none translate.f90
gfortran -c -ffree-line-length-none save_revert_coordinates.f90
gfortran -c -ffree-line-length-none rotate.f90
gfortran -c -ffree-line-length-none participation.f90
gfortran -c -ffree-line-length-none grow_molecules.f90
gfortran -c -ffree-line-length-none compute_cell_dimensions.f90
gfortran -c -ffree-line-length-none rigid_dihedral_change.f90
gfortran -c -ffree-line-length-none angle_distortion.f90
gfortran -c -ffree-line-length-none volume_change.f90
gfortran -c -ffree-line-length-none gemc_nvt_volume.f90
gfortran -c -ffree-line-length-none create_intra_exclusion_table.f90
gfortran -c -ffree-line-length-none precalculate.f90
gfortran -c -ffree-line-length-none minimum_image_separation.f90
gfortran -c -ffree-line-length-none get_com.f90
gfortran -c -ffree-line-length-none accumulate.f90
gfortran -c -ffree-line-length-none initialize.f90
gfortran -c -ffree-line-length-none gcmc_control.f90
gfortran -c -ffree-line-length-none gcmc_driver.f90
gfortran -c -ffree-line-length-none insertion.f90
gfortran -c -ffree-line-length-none deletion.f90
deletion.f90:231.10:

- DLOG(REAL(nmols(is,this_box),DP)) - DLOG(P_reverse) + &
1
Warning: Extension: Unary operator following arithmetic operator (use parentheses) at (1)
gfortran -c -ffree-line-length-none accept_or_reject.f90
gfortran -c -ffree-line-length-none zig_by_omega.f90
gfortran -c -ffree-line-length-none gemc_control.f90
gfortran -c -ffree-line-length-none gemc_driver.f90
gfortran -c -ffree-line-length-none gemc_particle_transfer.f90
gfortran -c -ffree-line-length-none cutNgrow.f90
gfortran -c -ffree-line-length-none nvt_mc_ring_fragment.f90
gfortran -c -ffree-line-length-none atom_displacement.f90
gfortran -c -ffree-line-length-none chempot.f90
gfortran -o ./cassandra_gfortran.exe main.o file_names.o type_definitions.o run_variables.o io_utilities.o atoms_to_place.o simulation_properties.o energy_routines.o angle_dist_pick.o input_routines.o write_properties.o read_write_checkpoint.o rotation_routines.o fragment_growth.o volume.o pair_nrg_routines.o nvtmc_control.o nvtmc_driver.o nvt_mc_fragment_control.o nvt_mc_fragment_driver.o nptmc_control.o mcf_control.o nptmc_driver.o create_nonbond_table.o get_internal_coords.o clean_abort.o translate.o random_generators.o save_revert_coordinates.o rotate.o participation.o grow_molecules.o compute_cell_dimensions.o rigid_dihedral_change.o angle_distortion.o volume_change.o gemc_nvt_volume.o create_intra_exclusion_table.o precalculate.o minimum_image_separation.o get_com.o accumulate.o initialize.o gcmc_control.o gcmc_driver.o insertion.o deletion.o accept_or_reject.o zig_by_omega.o gemc_control.o gemc_driver.o gemc_particle_transfer.o cutNgrow.o nvt_mc_ring_fragment.o atom_displacement.o chempot.o pair_nrg_variables.o

After that Cassandra works fine for non-polar simulations. When I start Cassandra to do coulomb iteractions, I get error messages like in my last post.

Best regards,
Mark