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| running_molpro [2025/06/03 07:32] – add xsd suffix may | running_molpro [2026/01/27 09:37] (current) – exc doll |
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| ''%%molpro -m100 mymolecule.inp%%'' | ''%%molpro -m100 mymolecule.inp%%'' |
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| This allocates 100 MW (megawords) of stack memory. Further options are necessary for parallel excution, see section [[running Molpro on parallel computers#specifying parallel execution|specifying parallel execution]]. For parallel excutions, it is very important to read and understand also sections [[running Molpro on parallel computers#GA Installation notes|GA Installation notes]] and [[running Molpro on parallel computers#memory specifications|memory specifications]]. | This allocates 100 MW (megawords) of stack memory. Further options are necessary for parallel execution, see section [[running Molpro on parallel computers#specifying parallel execution|specifying parallel execution]]. For parallel executions, it is very important to read and understand also sections [[running Molpro on parallel computers#GA Installation notes|GA Installation notes]] and [[running Molpro on parallel computers#memory specifications|memory specifications]]. |
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| ===== General Options ===== | ===== General Options ===== |
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| Most options are not required, since sensible system defaults are usually set. Options as detailed below may be given, in order of decreasing priority, on the command line, in the environment variable MOLPRO_OPTIONS, or in the files ''%%./molpro.rc%%'', ''%%$HOME/.molprorc%%'', and ''tuning.rc'' in the library files directory. | Most options are not required, since sensible system defaults are usually set. Options as detailed below may be given, in order of decreasing priority, on the command line, in the environment variable MOLPRO_OPTIONS, or in the files ''%%./molpro.rc%%'' and ''%%$HOME/.molprorc%%''. |
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| * **''-o'' $|$ ''%%--output%%'' //outfile//** [option:o] specifies a different output file. | * **''-o'' $|$ ''%%--output%%'' //outfile//** [option:o] specifies a different output file. |
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| It is very important to read [[running Molpro on parallel computers]] before executing parallel Molpro calculations. | It is very important to read [[running Molpro on parallel computers]] before executing parallel Molpro calculations. |
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| ===== Tuning Options ===== | |
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| There are a number of other options for tuning and system parameters, but these do not usually concern the general user. | |
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| Tuning parameters for blas routines (mxma,, mxmb, mxva, mxvb): | |
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| * **''%%--tuning-mpplat%%'' //n//** mpp latency in microseconds | |
| * **''%%--tuning-mppspeed%%'' //n//** mpp bandwidth in MB/sec | |
| * **''%%--tuning-flopdgm%%'' //n//** speed of dgemm in MFLOPS | |
| * **''%%--tuning-flopdgv%%'' //n//** speed of dgemv in MFLOPS | |
| * **''%%--tuning-flopmxm%%'' //n//** speed of fortran mxma in MFLOPS | |
| * **''%%--tuning-flopmxv%%'' //n//** speed of fortran mxva in MFLOPS | |
| * **''%%--tuning-mindgv%%'' //n//** use dgemv from mxva/mxvb if matrix dimensions are ge. mindgv | |
| * **''%%--tuning-mindgm%%'' //n//** use dgemm from mxma/mxmb if all matrix dimensions are ge. mindgm | |
| * **''%%--tuning-mindgc%%'' //n//** use dgemm from mxma/mxmb if column dimension is ge. mindgc and other dimensions larger than mindgm2 | |
| * **''%%--tuning-mindgr%%'' //n//** use dgemm from mxma/mxmb if row dimension is ge. mindgr and other dimensions larger than mindgm2 | |
| * **''%%--tuning-mindgl%%'' //n//** use dgemm from mxma/mxmb if link dimension is ge. mindgl and other dimensions larger than mindgm2 | |
| * **''%%--tuning-mindgf%%'' //n//** for old Fujitsu machines, probably obsolete | |
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| Tuning parameters for fortran versions of mxma/mxmb: | |
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| * **''%%--tuning-unroll%%'' //n//** level of unrolling in (2,3, or 4) | |
| * **''-b'' $|$ ''%%--matrix-block-link%%'' $|$ ''%%--tuning-mxmbln%%'' //n//** block dimension for link dimension | |
| * **''-B'' $|$ ''%%--matrix-block%%'' $|$ ''%%--tuning-mxmblk%%'' //n//** block dimension for rows and columns of result matrix | |
| * **''-K'' $|$ ''%%--cache%%'' $|$ ''%%--tuning-cache%%'' //n//** cache size in words. If the total size of the 3 matrices is smaller than this, no blocking. | |
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| It is not usually necessary to specify any of these options as there are sensible defaults. Sometimes installation dependent options can be found in the system configuration file ''molpro.rc'' in the same directory as the Molpro library files. | |
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