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run.000.set_env_vars.csh
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run.000.set_env_vars.csh
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#!/bin/tcsh -fe
#
# Edit the lines below to match your desired environment variables. Source this script prior to
# running the others.
#
# Remember to define each variable to meet your cluster/system
### For running the scripts on Cluster
if (`hostname -f` == "login1.cm.cluster" || `hostname -f` == "login2.cm.cluster" || `hostname -f ` == "rizzo.cm.cluster") then
### Source some global variables
### DOCK home directory
setenv DOCKHOMEWORK /gpfs/projects/rizzo/zzz.programs/dock6.9_mpiv2018.0.3
### AMBER home directory
setenv AMBERHOMEWORK /gpfs/software/amber/16_gpu/amber16/
### MOE home directory
setenv MOEHOMEWORK /gpfs/projects/rizzo/zzz.programs/moe_2016.0801/
## DMS home directory
setenv DMSHOMEWORK /gpfs/projects/rizzo/zzz.programs/dms
### Root directory (the directory where all run.xxx.csh scripts are located)
setenv VS_ROOTDIR /gpfs/projects/rizzo/leprentis/DJ1/VS_2or3
### MPI directory (this is where mpirun is located, compatible with dock6.mpi)
setenv VS_MPIDIR /gpfs/software/intel/parallel-studio-xe/2018_3/compilers_and_libraries/linux/mpi/intel64
### System name
setenv VS_SYSTEM PDB #example - gp41.outerpocket located in zzz.master
### Vendor name - library file directory name
setenv VS_VENDOR zinc15 #example - cdiv, chbr nt1105 sp100309
### Fragment Library (only needed for DN and GA)
setenv FRAGLIB /gpfs/projects/rizzo/zzz.programs/dock6.9_mpiv2018.0.3/parameters
### Anchor Library (only needed for DN)
setenv ANCLIB /gpfs/projects/rizzo/leprentis/zinc1_ancs_freq
### Max number of molecules to pass to Moe
setenv MAX_NUM_MOL 100000 #standard is 100K
echo " Running the VS protocol on the SeaWulf Cluster"
exit
endif
if (`hostname -f` == "lired.cm.cluster") then
### DOCK home directory
setenv DOCKHOMEWORK /gpfs/projects/rizzo/zzz.programs/dock6
### AMBER home directory
setenv AMBERHOMEWORK /gpfs/projects/rizzo/zzz.programs/amber16
### MOE home directory
setenv MOEHOMEWORK /gpfs/projects/rizzo/zzz.programs/moe_2016.0801/
## DMS home directory
setenv DMSHOMEWORK /gpfs/projects/rizzo/zzz.programs/dms
### Root directory (the directory where all run.xxx.csh scripts are located)
setenv VS_ROOTDIR /gpfs/scratch/tmcgee/VS_zika_postfusion_stem/vs-protocol
### MPI directory (this is where mpirun is located, compatible with dock6.mpi)
setenv VS_MPIDIR /gpfs/software/intel_2016_update1/impi/5.1.2.150/intel64/
### System name
setenv VS_SYSTEM zika.postfusion.trimer.stem
### Vendor name
setenv VS_VENDOR zinc15 #example - cdiv, chbr
echo " Running the VS protocol on the LIRED Cluster"
else
echo "There was a problem assigning env variables needed for the VS protocol; you may have to do it manually."
echo "This error is a result of the hostname not being recognized"
echo " Type the commmand 'hostname -f ' and add that result to this script"
endif