= '''This page is under construction! ''' = \\\\\\ = Configuring and running PALM with {{{palmbuild}}} and {{{palmrun}}} === Changes compared to mrun/build === * The new scripts will run on any kind of Linux / Unix system without requiring any adjustments. All settings are controlled via configuration files. * {{{mbuild}}} is replaced by {{{palmbuild}}}, and {{{mrun}}} is replaced by {{{palmrun}}}. The old script {{{subjob}}} is not used any more (submitting jobs is now part of {{{palmrun}}}). * The old configuration file {{{.mrun.config}}} has been split into two files {{{.palm.config.}}} and {{{.palm.iofiles}}}, where {{{}}} is an arbitrary string that you can define. "Configuration" means a setting for a specific computer with a specific compiler, compiler options, libraries, etc. If you like to run {{{palm}}} with different configurations, e.g. one with debug options switched on, and one with high optimization, you need to create separate configuration files for each configuration, e.g. {{{.palm.config.optimized}}} and {{{.palm.config.debug}}}. This replaces the old block structure in {{{.mrun.config}}}. The configuration file to be used is defined by {{{palmrun}}}- or {{{palmbuild}}}-option {{{-h}}}., e.g. {{{palmrun ... -h optimized}}} will use {{{.palm.config.optimized}}} \\\\ You will need only one file {{{.palm.iofiles}}} which contains the file connection statements to be used for all configurations. \\\\ The utility program {{{interpret_config}}} has been removed. The configuration files are now directly interpreted by the shellscripts. * Only one call of {{{palmbuild}}} is required to compile for both the utilities and the PALM source code (there is no option {{{-u}}} anymore). The compiled routines (object files and executables) are put into folder {{{MAKE_DEPOSITORY_}}}, where {{{}}} is replaced by the string given with {{{palmbuild}}}-option {{{-h}}}. * {{{palmrun}}} does not compile any more at the beginning of a batch job. The palm-executable for the batch-job (or for the interactive session) is created as part of the {{{palmrun}}}-call that you have manually entered at your terminal, and it is created before the batch-job is submitted. The executable is put into the folder {{{SOURCE_FOR_RUN_}}}, where {{{}}} is the string provided with {{{palmrun}}}-option {{{-d}}}. This folder is now put into the folder set with variable {{{fast_io_catalog}}} (see below for {{{fast_io_catalog}}}). If you do not use a user-interface, {{{palmrun}}} will not compile at all and will take the executable from folder {{{MAKE_DEPOSITORY_}}} that has been generated with your last call of {{{palmbuild}}}. If {{{palmrun}}} cannot find the folder {{{MAKE_DEPOSITORY_}}}, it will internally call {{{palmbuild}}} in order to generate it. If {{{palmrun}}} finds a folder {{{SOURCE_FOR_RUN_}}} that has been generated by a previous call of {{{palmbuild}}}, it will ask you if executables from that folder shall be used. This way, you can avoid to re-compile your user-interface with each call of {{{palmrun}}}. Automatically generated restart runs will always use executables from {{{SOURCE_FOR_RUN_}}}. \\\\ You may have to remove folders {{{SOURCES_FOR_RUN_...}}} manually frm time to time, because they are not deleted automatically at the end of a job (or the last job of a restart job chain). * The option for giving the file activation strings is now {{{-a}}} instead of {{{-r}}}. * In case of automatic restart runs, hashes ("#") in the file activation strings are now replaced by character "r" instead of character "f". * The {{{.palm.config.}}} file does not contain blocks any more. Several variable names have been changed (e.g. {{{compiler_options}}} instead of {{{fopts}}}) and new variables have been introduced (e.g. {{{execute_command}}} in order to give the command for starting the executable). Colons ({{{:}}}) for separating e.g. compiler options must not be used any more. Here is an example (with some lines truncated, as displayed by ....) {{{ #$Id$ #column 1 column 2 #name of variable value of variable (~ must not be used, except for base_data) #------------------------------------------------------------------------------ %base_data ~/palm/current_version/JOBS %base_directory $HOME/palm/current_version %source_path $HOME/palm/current_version/trunk/SOURCE %user_source_path $base_directory/JOBS/$fname/USER_CODE %fast_io_catalog /localdata/your_linux_username # %local_ip 111.11.111.111 %local_username your_linux_username # %compiler_name mpif90 %compiler_name_ser ifort %cpp_options -cpp -D__parallel -DMPI_REAL=MPI_DOUBLE_PRECISION -DMPI_2REAL=MPI_2DOUBLE_PRECISION -D__fftw -D__netcdf %make_options -j 4 %compiler_options -openmp -fpe0 -O3 -xHost -fp-model source -ftz -fno-alias -ip -nbs -I /muksoft/packages/fftw/3.3.4/include -L/muksoft/.... %linker_options -openmp -fpe0 -O3 -xHost -fp-model source -ftz -fno-alias -ip -nbs -I /muksoft/packages/fftw/3.3.4/include -L/muksoft/.... %hostfile auto %execute_command mpiexec -machinefile hostfile -n {{MPI_TASKS}} ./palm }}} * Some further comments concerning specific variables: \\\\ - {{{fast_io_catalog}}} replaces the old variables {{{tmp_user_catalog}}} and {{{tmp_data_catalog}}}. It should be a folder on a file system with fast discs, as typically provided on large computer systems for temporary I/O, e.g. something like {{{/work/...}}}. The temporary working catalog created by {{{palmrun}}} will be in this folder, and your restart data should be put in this folder too. The default {{{.palm.iofiles}}} is using {{{fast_io_catalog}}} for the restart files. - For {{{cpp_options}}}, you now have to give ALL switches required, especially {{{-D__parallel}}} to use the parallel version of PALM, which was implicitly set with {{{mrun}}}-option {{{-K parallel}}} before. The {{{-K}}} option has been removed. - The compiler- and linker-options now require to give '''ALL''' include- and library-paths for the libraries that you intend to use (e.g. MPI, NetCDF, FFTW), if they are not automatically set by a module-environment (like e.g. on Cray-systems). Old variables like {{{netcdf_inc}}} or {{{netcdf_lib}}} have been removed from the configuration file. - {{{execute_coammand}}} is required to define the command to execute PALM. It will depend on the MPI-library that you are using. The wildcard{{{ {{MPI_TASKS}} }}}will be replaced by the value provided with {{{palmrun}}}-option {{{-X}}}. A further wildcard that can be used is{{{ {{TASKS_PER_NODE}} }}}, which will be replaced by the value provided with {{{palmrun}}}-option {{{-T}}}. - The variable {{{write_binary}}} (formerly used to switch on the output of restart data) has been removed from the configuration file. Output of restart data is now switched on with the activation string {{{"restart"}}}, i.e. {{{palmrun ..... -a "... restart"}}}. * For running PALM on a remote host in batch, additional settings are required in the configuration file. The following is an example for using the Cray-XC40 of HLRN as a remote host: {{{ #column 1 column 2 #name of variable value of variable (~ must not be used) #---------------------------------------------------------------------------- %base_data ~/palm/current_version/JOBS %base_directory $HOME/palm/current_version %source_path $HOME/palm/current_version/trunk/SOURCE %user_source_path $base_directory/JOBS/$fname/USER_CODE %fast_io_catalog /gfs2/work/niksiraa %local_jobcatalog /home/raasch/job_queue %remote_jobcatalog /home/h/niksiraa/job_queue # %local_ip 130.75.105.103 %local_username raasch %remote_ip 130.75.4.1 %remote_username niksiraa %remote_loginnode hlogin1 %ssh_key id_rsa_hlrn %defaultqueue mpp2testq %submit_command /opt/moab/default/bin/msub -E # %compiler_name ftn %compiler_name_ser ftn %cpp_options -e Z -DMPI_REAL=MPI_DOUBLE_PRECISION -DMPI_2REAL=MPI_2DOUBLE_PRECISION -D__parallel -D__netcdf -D__netcdf4 -D__netcdf4_parallel -D__fftw %make_options -j 4 %compiler_options -em -O3 -hnoomp -hnoacc -hfp3 -hdynamic %linker_options -em -O3 -hnoomp -hnoacc -hfp3 -hdynamic -dynamic %execute_command aprun -n {{MPI_TASKS}} -N {{TASKS_PER_NODE}} palm %memory 2300 %module_commands module load fftw cray-hdf5-parallel cray-netcdf-hdf5parallel %login_init_cmd module switch craype-ivybridge craype-haswell # # BATCH-directives to be used for batch jobs. If $-characters are required, hide them with \\\ BD:#!/bin/bash BD:#PBS -A {{PROJECT_ACCOUNT}} BD:#PBS -N {{JOB_ID}} BD:#PBS -l walltime={{CPU_HOURS}}:{{CPU_MINUTES}}:{{CPU_SECONDS}} BD:#PBS -l nodes={{NODES}}:ppn={{TASKS_PER_NODE}} BD:#PBS -o {{JOBFILE}} BD:#PBS -j oe BD:#PBS -q {{QUEUE}} # # BATCH-directives for batch jobs used to send back the jobfile from a remote to a local host BDT:#!/bin/bash BDT:#PBS -A {{PROJECT_ACCOUNT}} BDT:#PBS -N job_protocol_transfer BDT:#PBS -l walltime=00:30:00 BDT:#PBS -l nodes=1:ppn=1 BDT:#PBS -o {{JOB_TRANSFER_PROTOCOL_FILE}} BDT:#PBS -j oe BDT:#PBS -q dataq # #---------------------------------------------------------------------------- # INPUT-commands, executed before running PALM - lines must start with "IC:" #---------------------------------------------------------------------------- IC:export ATP_ENABLED=1 IC:export MPICH_GNI_BTE_MULTI_CHANNEL=disabled IC:ulimit -s unlimited }}} * Some additional settings are required here: \\\\ - {{{fast_io_catalog}}} is the one to be used on the remote host. - IP-addresses and user names have to be given for the local AND the remote host. Usually, the remote host IP-address is the one for the login-node. - {{{remote_loginnode}}}: on many of the large computer systems, the compute nodes do not allow for {{{ssh}}}- or {{{scp}}}-commands in order to transfer data to the local host or to start restart jobs. If {{{remote_loginnode}}} is set, {{{palmrun}}} tries to start these commands via the login-node. '''Attention:''' In most cases, the systems to not accept an IP-address. You have to give the mnemonic name of the login-node. - {{{ssh_key}}}: here you can give the filename of a special ssh-key for using ssh / scp without password. The key must be in folder {{{~/.ssh}}}. This is a special setting for the HLRN-system and should not be required on other systems. - {{{default_queue}}}: if you do not set the queue via {{{palmrun}}}-option {{{-q}}}, this queue will be taken as the default queue. Other than {{{mrun}}}, {{{palmrun}}} does not check for valid queue names any more. - {{{submit_command}}}: ... - {{{module_commands}}}: ... - {{{login_init_cmd}}}: ... - Lines starting with {{{BD:}}}: Here you have to give the batch directives that are required by your batch-system. {{{palmrun}}} will replace wildcards in the following way: * {{{ {{PROJECT_ACCOUNT}} }}}: To be used if you like to run the job under a specific account number. Is replace by value provided with {{{palmrun}}}-option {{{-A}}}. * {{{ {{JOB_ID}} }}}: The job's name. It will be formed by the run identifier provided with {{{palmrun}}}-option {{{-d}}} and a 5-digit random number, e.g. {{{-d example_cbl}}} may give {{{example_cbl.12345}}}. * {{{ {{CPU_HOURS}}, {{CPU_MINUTES}}, {{CPU_SECONDS}} }}}: Will be replaced based on the total CPU time in seconds provided with {{{palmrun}}}-option {{{-t}}}, .e.g. {{{-t 3666}}} will replace {{{ {{CPU_HOURS}}=1, {{CPU_MINUTES}}=1, {{CPU_SECONDS}=6 }}}. * {{{ {{NODES}} }}}: The number of nodes requested by the job. It will be replaced by the result of {{{ totalcores / ( noMPIt * noOpenMPt )}}}, where {{{totalcores}}} is the total number of cores as requested with {{{palmrun}}}-option {{{-X}}}, {{{noMPIt}}} is the number of MPI-tasks to be started on each node, as given my {{{palmrun}}}-option {{{-T}}}, and {{{noOpenMPT}}} is the number of OpenMP-threads to be started per MPI-task, as given by {{{palmrun}}}-option {{{-O}}}. * {{{ {{TASKS_PER_NODE}} }}}: The number of MPI-tasks to be started on each node, as given my {{{palmrun}}}-option {{{-T}}}. * {{{ {{JOBFILE}} }}}: Name of the job protocol file. The filename for jobs running on a remote host is created from {{{palmrun}}}-options {{{-h}}} and {{{-d}}}, e.g. for {{{palmrun -d example_cbl -h crayh ...}}} the job protocol file name will be {{{crayh_example_cbl}}}. For jobs running on a local host, the name part from option {{{-h}}} will be omitted. * {{{ {{QUEUE}} }}}: The name of the queue to which the job shall be submitted. Will be replaced by the value provided with {{{palmrun}}}-option {{{-q}}}, or, if {{{-q}}} is omitted, by the value of variable {{{defaultqueue}}} (see further above). - Lines starting with {{{BDT:}}}: Here you have to give special batch directives for a small job that is required to send the job protocol file from the remote host back to your local host (meaning that these lines are only required if you are running batch jobs on a remote host). Since the job protocol file generated by the main job (which is started by {{{palmrun}}}) is not available before the end of the job, the main job has to start another small job at its end, which has the only task to send back the job protocol to the local host. The computing centers normally have special queues for these kind of small jobs, and you should request the job resources respectively.