Errors Running GCMC Examples
- jdmoore
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7 years 9 months ago #165
by jdmoore
I've compiled Cassandra serially with intel compilers, ifort using the default Makefile. I am getting some array errors. See below.
Is there something wrong with my compile or is it a bug in the array declarations?
Thanks. See below.
Josh
I am trying to run the GCMC Examples
Methane: Runs Successfully
Methane_Butane: Runs Successfully
Methane_Butane_Silicalite: Error
forrtl: severe (408): fort: (3): Subscript #1 of the array LINE_ARRAY has value 0 which is less than the lower bound of 1
Image PC Routine Line Source
cassandra.exe 0000000000A99796 Unknown Unknown Unknown
cassandra.exe 00000000005E4324 input_routines_mp 3939 input_routines.f90
cassandra.exe 00000000009AAE4F gcmc_control_ 92 gcmc_control.f90
cassandra.exe 0000000000404AC1 MAIN__ 206 main.f90
cassandra.exe 0000000000402ADE Unknown Unknown Unknown
libc.so.6 00007FA57AE21B15 Unknown Unknown Unknown
cassandra.exe 00000000004029E9 Unknown Unknown Unknown
Methane_Silicalite: Same line_array array error as above
Nitrogen_Silicalite: Same line_array array error as above
Nitrogen: NINT_BEADS array error
forrtl: severe (408): fort: (3): Subscript #1 of the array NINT_BEADS has value 0 which is less than the lower bound of 1
Image PC Routine Line Source
cassandra.exe 0000000000A99796 Unknown Unknown Unknown
cassandra.exe 00000000009CA490 insertion_ 416 insertion.f90
cassandra.exe 00000000009AB743 gcmc_driver_ 167 gcmc_driver.f90
cassandra.exe 00000000004150DB MAIN__ 521 main.f90
cassandra.exe 0000000000402ADE Unknown Unknown Unknown
libc.so.6 00007EFC8CD99B15 Unknown Unknown Unknown
cassandra.exe 00000000004029E9 Unknown Unknown Unknown
Is there something wrong with my compile or is it a bug in the array declarations?
Thanks. See below.
Josh
I am trying to run the GCMC Examples
Methane: Runs Successfully
Methane_Butane: Runs Successfully
Methane_Butane_Silicalite: Error
forrtl: severe (408): fort: (3): Subscript #1 of the array LINE_ARRAY has value 0 which is less than the lower bound of 1
Image PC Routine Line Source
cassandra.exe 0000000000A99796 Unknown Unknown Unknown
cassandra.exe 00000000005E4324 input_routines_mp 3939 input_routines.f90
cassandra.exe 00000000009AAE4F gcmc_control_ 92 gcmc_control.f90
cassandra.exe 0000000000404AC1 MAIN__ 206 main.f90
cassandra.exe 0000000000402ADE Unknown Unknown Unknown
libc.so.6 00007FA57AE21B15 Unknown Unknown Unknown
cassandra.exe 00000000004029E9 Unknown Unknown Unknown
Methane_Silicalite: Same line_array array error as above
Nitrogen_Silicalite: Same line_array array error as above
Nitrogen: NINT_BEADS array error
forrtl: severe (408): fort: (3): Subscript #1 of the array NINT_BEADS has value 0 which is less than the lower bound of 1
Image PC Routine Line Source
cassandra.exe 0000000000A99796 Unknown Unknown Unknown
cassandra.exe 00000000009CA490 insertion_ 416 insertion.f90
cassandra.exe 00000000009AB743 gcmc_driver_ 167 gcmc_driver.f90
cassandra.exe 00000000004150DB MAIN__ 521 main.f90
cassandra.exe 0000000000402ADE Unknown Unknown Unknown
libc.so.6 00007EFC8CD99B15 Unknown Unknown Unknown
cassandra.exe 00000000004029E9 Unknown Unknown Unknown
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- jdmoore
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7 years 9 months ago #166
by jdmoore
All run successful with the gfortran compiler. I just get the errors with the intel compilers.
I was using
Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 16.0.3.210 Build 20160415
Thanks.
Josh
I was using
Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 16.0.3.210 Build 20160415
Thanks.
Josh
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- ozzie787
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7 years 9 months ago - 7 years 9 months ago #167
by ozzie787
Confirm exact same error with intel 13.0.0 20120731
No error observed when ran with openMP or using gfortran
Error traced to DO loop at line 414 of insertion.f90 and seems to be caused by the modulus function to calculate "i_type"
Stephen
No error observed when ran with openMP or using gfortran
Error traced to DO loop at line 414 of insertion.f90 and seems to be caused by the modulus function to calculate "i_type"
Stephen
Last Edit: 7 years 9 months ago by ozzie787. Reason: Elaboration and report findings of exploration
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- ryangmullen
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7 years 9 months ago #186
by ryangmullen
We fixed the LINE_ARRAY error when reading the chemical potentials from the input file.
We haven't fixed the NINT_BEADS error, but the error only occurs when using vdw_type = NONE, vdw tail corrections and GCMC. So for now, we recommend that you define the vdw_type as LJ with an epsilon = 0.0. We've made this change in the MCFs bundled with the examples.
You can download the fixed code and examples now.
Ryan
We haven't fixed the NINT_BEADS error, but the error only occurs when using vdw_type = NONE, vdw tail corrections and GCMC. So for now, we recommend that you define the vdw_type as LJ with an epsilon = 0.0. We've made this change in the MCFs bundled with the examples.
You can download the fixed code and examples now.
Ryan
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