Dear&nbsp;Axel&nbsp;and&nbsp;other&nbsp;CPMD&nbsp;users:<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Recently&nbsp;I&nbsp;completed&nbsp;my&nbsp;small&nbsp;NFS&nbsp;cluster&nbsp;which&nbsp;constist&nbsp;of&nbsp;4&nbsp;P4&nbsp;2.4G&nbsp;PC&nbsp;mac<br>hines&nbsp;and&nbsp;compilied&nbsp;the&nbsp;new&nbsp;version&nbsp;CPMD&nbsp;3.9.2.&nbsp;This&nbsp;is&nbsp;my&nbsp;compilation&nbsp;steps:&nbsp;fir<br>stly&nbsp;I&nbsp;install&nbsp;the&nbsp;pgi5.2&nbsp;compiler&nbsp;and&nbsp;then&nbsp;compile&nbsp;lam-7.1.1&nbsp;with&nbsp;pgf90,&nbsp;lastly&nbsp;<br>I&nbsp;use&nbsp;the&nbsp;configure&nbsp;file&nbsp;PC-PGI-MPI&nbsp;and&nbsp;get&nbsp;the&nbsp;cpmd.x&nbsp;executalbe.&nbsp;There&nbsp;is&nbsp;some&nbsp;<br>questions&nbsp;appearing&nbsp;after&nbsp;some&nbsp;exemple&nbsp;testing&nbsp;with&nbsp;the&nbsp;new&nbsp;cpmd.x.&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp;The&nbsp;first&nbsp;question&nbsp;is&nbsp;I&nbsp;find&nbsp;the&nbsp;cpu&nbsp;efficiency&nbsp;is&nbsp;very&nbsp;low&nbsp;if&nbsp;I&nbsp;use&nbsp;the&nbsp;lamb<br>oot&nbsp;machicefile&nbsp;like&nbsp;this:<br>&quot;tf0<br>&nbsp;tf1<br>&nbsp;tf2&nbsp;<br>&nbsp;tf3&quot;&nbsp;<br>it's&nbsp;just&nbsp;about&nbsp;25%.&nbsp;So&nbsp;I&nbsp;assumed&nbsp;I&nbsp;have&nbsp;4&nbsp;cpu&nbsp;in&nbsp;per&nbsp;computer&nbsp;and&nbsp;write&nbsp;the&nbsp;lamb<br>oot&nbsp;machinefile&nbsp;like&nbsp;this:<br>&quot;tf0<br>&nbsp;tf0<br>&nbsp;tf0<br>&nbsp;tf0<br>&nbsp;tf1<br>.......<br>&nbsp;tf3&quot;<br>&nbsp;in&nbsp;this&nbsp;case,&nbsp;the&nbsp;total&nbsp;cpu&nbsp;efficiency&nbsp;is&nbsp;about&nbsp;80%.&nbsp;Could&nbsp;anyone&nbsp;tell&nbsp;me&nbsp;if&nbsp;I&nbsp;w<br>ant&nbsp;to&nbsp;improve&nbsp;the&nbsp;cpu&nbsp;effiency&nbsp;what&nbsp;shout&nbsp;I&nbsp;do?&nbsp;Is&nbsp;there&nbsp;anything&nbsp;wrong&nbsp;in&nbsp;my&nbsp;cl<br>uster&nbsp;or&nbsp;my&nbsp;lamboot&nbsp;machinefile?<br>&nbsp;&nbsp;&nbsp;&nbsp;The&nbsp;second&nbsp;question&nbsp;is&nbsp;that&nbsp;I&nbsp;use&nbsp;the&nbsp;cpmd-test&nbsp;input&nbsp;file&nbsp;under&nbsp;the&nbsp;director<br>y&nbsp;of&nbsp;/CPMD-test/metadynamics/ANALYSIS,&nbsp;the&nbsp;resutlt&nbsp;I&nbsp;get&nbsp;about&nbsp;the&nbsp;total&nbsp;energy&nbsp;i<br>s&nbsp;-25.80212091&nbsp;A.U.&nbsp;and&nbsp;the&nbsp;result&nbsp;from&nbsp;the&nbsp;origin&nbsp;test-out&nbsp;is&nbsp;-25.80212047&nbsp;A.U.,<br>&nbsp;does&nbsp;it&nbsp;mean&nbsp;that&nbsp;my&nbsp;compilation&nbsp;is&nbsp;sucessful&nbsp;though&nbsp;there&nbsp;is&nbsp;little&nbsp;difference?<br><br>&nbsp;&nbsp;&nbsp;&nbsp;The&nbsp;third&nbsp;question&nbsp;is&nbsp;I&nbsp;find&nbsp;I&nbsp;take&nbsp;about&nbsp;7&nbsp;hour&nbsp;to&nbsp;complete&nbsp;the&nbsp;above&nbsp;test&nbsp;e<br>xample&nbsp;with&nbsp;4&nbsp;nodes&nbsp;and&nbsp;it's&nbsp;just&nbsp;1&nbsp;hour&nbsp;in&nbsp;the&nbsp;cpmd-test.&nbsp;It&nbsp;displays&nbsp;in&nbsp;my&nbsp;outf<br>ile&nbsp;is&nbsp;<br><br>&nbsp;&quot;&nbsp;CPU&nbsp;TIME&nbsp;:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0&nbsp;HOURS&nbsp;31&nbsp;MINUTES&nbsp;43.19&nbsp;SECONDS<br>&nbsp;&nbsp;&nbsp;ELAPSED&nbsp;TIME&nbsp;:&nbsp;&nbsp;7&nbsp;HOURS&nbsp;14&nbsp;MINUTES&nbsp;10.19&nbsp;SECONDS<br>&quot;<br>and&nbsp;in&nbsp;the&nbsp;origin&nbsp;test-outfile&nbsp;it&nbsp;shows<br><br>&quot;&nbsp;CPU&nbsp;TIME&nbsp;:&nbsp;&nbsp;&nbsp;&nbsp;0&nbsp;HOURS&nbsp;42&nbsp;MINUTES&nbsp;22.85&nbsp;SECONDS<br>&nbsp;&nbsp;&nbsp;ELAPSED&nbsp;TIME&nbsp;:&nbsp;&nbsp;&nbsp;&nbsp;1&nbsp;HOURS&nbsp;&nbsp;0&nbsp;MINUTES&nbsp;52.24&nbsp;SECONDS<br>&quot;<br>I&nbsp;don't&nbsp;know&nbsp;how&nbsp;many&nbsp;nodes&nbsp;in&nbsp;the&nbsp;origin&nbsp;cpmd-test&nbsp;computation,&nbsp;but&nbsp;I&nbsp;think&nbsp;I&nbsp;wa<br>ste&nbsp;much&nbsp;of&nbsp;time&nbsp;on&nbsp;something&nbsp;eles.&nbsp;So&nbsp;how&nbsp;and&nbsp;what&nbsp;should&nbsp;I&nbsp;do&nbsp;if&nbsp;I&nbsp;want&nbsp;to&nbsp;impr<br>ove&nbsp;my&nbsp;cpmd.x&nbsp;performance?&nbsp;Please&nbsp;help&nbsp;me&nbsp;if&nbsp;you&nbsp;have&nbsp;any&nbsp;advice!<br>&nbsp;&nbsp;&nbsp;&nbsp;The&nbsp;fourth&nbsp;&nbsp;question&nbsp;is&nbsp;that&nbsp;I&nbsp;compiled&nbsp;two&nbsp;different&nbsp;cpmd&nbsp;executable,&nbsp;cpmd1.<br>x&nbsp;(7712K)&nbsp;and&nbsp;cpmd2.x&nbsp;(10148K).&nbsp;I&nbsp;get&nbsp;the&nbsp;cpmd1.x&nbsp;with&nbsp;the&nbsp;default&nbsp;blas/lapck&nbsp;fro<br>m&nbsp;the&nbsp;linux&nbsp;installation&nbsp;and&nbsp;the&nbsp;cpmd2.x&nbsp;with&nbsp;the&nbsp;&quot;Optimized&nbsp;LAPACK/BLAS/ATLAS&nbsp;Li<br>brary&nbsp;Binaries&nbsp;-&nbsp;libatlas_p4.a&nbsp;&quot;&nbsp;from&nbsp;Axel&nbsp;web.&nbsp;I&nbsp;find&nbsp;the&nbsp;cpmd1.x&nbsp;and&nbsp;cpmd2.x&nbsp;ha<br>ve&nbsp;about&nbsp;the&nbsp;same&nbsp;computation&nbsp;time&nbsp;in&nbsp;the&nbsp;above&nbsp;example&nbsp;testing.&nbsp;Does&nbsp;it&nbsp;mean&nbsp;the<br>re&nbsp;is&nbsp;something&nbsp;wrong&nbsp;in&nbsp;my&nbsp;compilation?&nbsp;The&nbsp;following&nbsp;is&nbsp;my&nbsp;Makefile,&nbsp;please&nbsp;che<br>ck&nbsp;and&nbsp;correct&nbsp;it&nbsp;if&nbsp;anyone&nbsp;have&nbsp;good&nbsp;advice&nbsp;to&nbsp;improve&nbsp;its&nbsp;performance:<br>#----------------------------------------------------------------------------<br>#&nbsp;Makefile&nbsp;for&nbsp;cpmd.x&nbsp;(plane&nbsp;wave&nbsp;electronic&nbsp;calculation)<br>#&nbsp;Configuration:&nbsp;PC-PGI-MPI<br>#&nbsp;Creation&nbsp;of&nbsp;Makefile:&nbsp;&nbsp;6&nbsp;&nbsp;&nbsp;&nbsp;7&nbsp;2005<br>#&nbsp;on&nbsp;Linux&nbsp;tf3&nbsp;2.4.20-8&nbsp;#1&nbsp;Thu&nbsp;Mar&nbsp;13&nbsp;17:54:28&nbsp;EST&nbsp;2003&nbsp;i686&nbsp;i686&nbsp;i386&nbsp;GNU/Linux<br>#&nbsp;Author:&nbsp;shyma<br>#----------------------------------------------------------------------------<br>#<br>SHELL&nbsp;=&nbsp;/bin/sh<br>#<br>#---------------&nbsp;Default&nbsp;Configuration&nbsp;for&nbsp;PC-PGI-MPI&nbsp;---------------<br>SRC&nbsp;&nbsp;=&nbsp;.<br>DEST&nbsp;=&nbsp;.<br>BIN&nbsp;&nbsp;=&nbsp;.<br>#QMMM_FLAGS&nbsp;=&nbsp;-D__QMECHCOUPL<br>#QMMM_LIBS&nbsp;&nbsp;=&nbsp;-L.&nbsp;-lmm<br>FFLAGS&nbsp;=&nbsp;-Mr8&nbsp;-pc=64&nbsp;-tp&nbsp;p7<br>LFLAGS&nbsp;=&nbsp;-L.&nbsp;-latlas&nbsp;$(QMMM_LIBS)<br>CFLAGS&nbsp;=<br>CPP&nbsp;=&nbsp;/lib/cpp&nbsp;-P&nbsp;-C&nbsp;-traditional<br>CPPFLAGS&nbsp;=&nbsp;-D__Linux&nbsp;-D__PGI&nbsp;-DFFT_DEFAULT&nbsp;\<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;-DPARALLEL&nbsp;-DMYRINET&nbsp;-D__pgf90<br>NOOPT_FLAG&nbsp;=<br>CC&nbsp;=&nbsp;mpicc&nbsp;-O3&nbsp;-Wall<br>FC&nbsp;=&nbsp;mpif77&nbsp;-c&nbsp;-fastsse<br>LD&nbsp;=&nbsp;mpif77&nbsp;-fastsse<br>AR&nbsp;=&nbsp;ar<br>#----------------------------------------------------------------------------<br><br>#----------------------------------------------------------------------------<br>#&nbsp;Personal&nbsp;Configuration<br>#----------------------------------------------------------------------------<br>SRC&nbsp;=&nbsp;/home/shyma/CPMD/SOURCE<br>FC&nbsp;=&nbsp;mpif77&nbsp;-c&nbsp;-fastsse&nbsp;-I.&nbsp;-I$(SRC)<br>#----------------------------------------------------------------------------<br>#&nbsp;End&nbsp;of&nbsp;Personal&nbsp;Configuration<br>#----------------------------------------------------------------------------<br>CFGDEST&nbsp;=&nbsp;../cpmd-pc-pgi-mpi<br>CFGMACH&nbsp;=&nbsp;PC-PGI-MPI&nbsp;&nbsp;<br><br>Thanks&nbsp;in&nbsp;acvance!<br>Best&nbsp;wishes!<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;shym<br>a<br>