[Pw_forum] how to improve the calculation speed ?

[wangqj1]

Dear PWSCF users
     When I use R and G parallelization to run job ,it as if wait for the input . According  peoples advice ,I use k-point parallelization ,it runs well . But it runs too slow .The information I can offerred as following:
(1) :       CUP usage of one node is as
Tasks: 143 total,  10 running, 133 sleeping,   0 stopped,   0 zombie
Cpu0  : 99.7%us,  0.3%sy,  0.0%ni,  0.0%id,  0.0%wa,  0.0%hi,  0.0%si,  0.0%st
Cpu1  :100.0%us,  0.0%sy,  0.0%ni,  0.0%id,  0.0%wa,  0.0%hi,  0.0%si,  0.0%st
Cpu2  :100.0%us,  0.0%sy,  0.0%ni,  0.0%id,  0.0%wa,  0.0%hi,  0.0%si,  0.0%st
Cpu3  :100.0%us,  0.0%sy,  0.0%ni,  0.0%id,  0.0%wa,  0.0%hi,  0.0%si,  0.0%st
Cpu4  :100.0%us,  0.0%sy,  0.0%ni,  0.0%id,  0.0%wa,  0.0%hi,  0.0%si,  0.0%st
Cpu5  :100.0%us,  0.0%sy,  0.0%ni,  0.0%id,  0.0%wa,  0.0%hi,  0.0%si,  0.0%st
Cpu6  :100.0%us,  0.0%sy,  0.0%ni,  0.0%id,  0.0%wa,  0.0%hi,  0.0%si,  0.0%st
Cpu7  :100.0%us,  0.0%sy,  0.0%ni,  0.0%id,  0.0%wa,  0.0%hi,  0.0%si,  0.0%st
Mem:   8044120k total,  6683720k used,  1360400k free,     1632k buffers
Swap:  4192956k total,  2096476k used,  2096480k free,  1253712k cached

(2) The input file of PBS
#!/bin/sh
#PBS -j oe
#PBS -N pw
#PBS -l nodes=1:ppn=8
#PBS -q small   
cd $PBS_O_WORKDIR
hostname
/usr/local/bin/mpirun -np 8 -machinefile $PBS_NODEFILE /home/wang/bin/pw.x -npool 8 -in ZnO.pw.inp>ZnO.pw.out
(3)
wang at node22:~> netstat -s
Ip:
    1894215181 total packets received
    0 forwarded
    0 incoming packets discarded
    1894215181 incoming packets delivered
    979205769 requests sent out
    30 fragments received ok
    60 fragments created
Icmp:
    2 ICMP messages received
    1 input ICMP message failed.
    ICMP input histogram:
        destination unreachable: 2
    2 ICMP messages sent
    0 ICMP messages failed
    ICMP output histogram:
        destination unreachable: 2
IcmpMsg:
        InType3: 2
        OutType3: 2
Tcp:
    5662 active connections openings
    9037 passive connection openings
    68 failed connection attempts
    1 connection resets received
    18 connections established
    1894049565 segments received
    979043182 segments send out
    284 segments retransmited
    0 bad segments received.
    55 resets sent
Udp:
    165614 packets received
    0 packets to unknown port received.
    0 packet receive errors
    162301 packets sent
    RcvbufErrors: 0
    SndbufErrors: 0
UdpLite:
    InDatagrams: 0
    NoPorts: 0
    InErrors: 0
    OutDatagrams: 0
    RcvbufErrors: 0
    SndbufErrors: 0
TcpExt:
    10 resets received for embryonic SYN_RECV sockets
    ArpFilter: 0
    5691 TCP sockets finished time wait in fast timer
    25 time wait sockets recycled by time stamp
    17369935 delayed acks sent
    1700 delayed acks further delayed because of locked socket
    18 packets directly queued to recvmsg prequeue.
    8140 packets directly received from backlog
    1422037027 packets header predicted
    7 packets header predicted and directly queued to user
    TCPPureAcks: 2794058
    TCPHPAcks: 517887764
    TCPRenoRecovery: 0
    TCPSackRecovery: 56
    TCPSACKReneging: 0
    TCPFACKReorder: 0
    TCPSACKReorder: 0
    TCPRenoReorder: 0
    TCPTSReorder: 0
    TCPFullUndo: 0
    TCPPartialUndo: 0
    TCPDSACKUndo: 0
    TCPLossUndo: 1
    TCPLoss: 357
    TCPLostRetransmit: 6
    TCPRenoFailures: 0
    TCPSackFailures: 0
    TCPLossFailures: 0
    TCPFastRetrans: 235
    TCPForwardRetrans: 46
    TCPSlowStartRetrans: 0
    TCPTimeouts: 3
    TCPRenoRecoveryFail: 0
    TCPSackRecoveryFail: 0
    TCPSchedulerFailed: 0
    TCPRcvCollapsed: 0
    TCPDSACKOldSent: 0
    TCPDSACKOfoSent: 0
    TCPDSACKRecv: 2
    TCPDSACKOfoRecv: 0
    TCPAbortOnSyn: 0
    TCPAbortOnData: 0
    TCPAbortOnClose: 0
    TCPAbortOnMemory: 0
    TCPAbortOnTimeout: 0
    TCPAbortOnLinger: 0
    TCPAbortFailed: 0
    TCPMemoryPressures: 0
    TCPSACKDiscard: 0
    TCPDSACKIgnoredOld: 1
    TCPDSACKIgnoredNoUndo: 0
    TCPSpuriousRTOs: 0
    TCPMD5NotFound: 0
    TCPMD5Unexpected: 0
IpExt:
    InNoRoutes: 0
    InTruncatedPkts: 0
    InMcastPkts: 0
    OutMcastPkts: 0
    InBcastPkts: 0
    OutBcastPkts: 0
when I install the PWSCF ,I only use the command line :
./configure 
make all .
And it install successful .
 
I don't know why it run so slow ,how to solve this problem ? Any advice will be appreciated !
 
Best regard
Q . J. Wang 
XiangTan University 


     
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