cp2k is a molecular dynamics package for quantum chemistry and solid state physics. There are three workloads but the second one fails. These run with MPI and appear to run only on one thread per hyper-threaded core.
Topdown profile shows slightly different profiles for workloads but generally with high amounts of backend stalls and moderate retirement rate.
AMD metrics show floating point code and low level of L2 cache access.
elapsed 314.596
on_cpu 0.403 # 6.44 / 16 cores
utime 1950.571
stime 76.618
nvcsw 37942 # 85.96%
nivcsw 6195 # 14.04%
inblock 1393752 # 4430.29/sec
onblock 4130936 # 13130.91/sec
cpu-clock 2250486500161 # 2250.487 seconds
task-clock 2250512015123 # 2250.512 seconds
page faults 17296215 # 7685.458/sec
context switches 59023 # 26.226/sec
cpu migrations 3878 # 1.723/sec
major page faults 16478 # 7.322/sec
minor page faults 17279723 # 7678.130/sec
alignment faults 0 # 0.000/sec
emulation faults 0 # 0.000/sec
branches 2797017555498 # 118.729 branches per 1000 inst
branch misses 16332501305 # 0.58% branch miss
conditional 2093263099042 # 88.856 conditional branches per 1000 inst
indirect 103483474302 # 4.393 indirect branches per 1000 inst
cpu-cycles 9417383943085 # 1.86 GHz
instructions 24068965945112 # 2.56 IPC
slots 18839421656568 #
retiring 8130515809241 # 43.2% (43.2%)
-- ucode 18296888116 # 0.1%
-- fastpath 8112218921125 # 43.1%
frontend 1702876357108 # 9.0% ( 9.1%)
-- latency 812901365928 # 4.3%
-- bandwidth 889974991180 # 4.7%
backend 8497846096167 # 45.1% (45.2%)
-- cpu 2735878442045 # 14.5%
-- memory 5761967654122 # 30.6%
speculation 483239296612 # 2.6% ( 2.6%)
-- branch mispredict 466874614374 # 2.5%
-- pipeline restart 16364682238 # 0.1%
smt-contention 24935254612 # 0.1% ( 0.0%)
cpu-cycles 9414659187497 # 1.86 GHz
instructions 23998277195786 # 2.55 IPC
instructions 7994669047541 # 14.114 l2 access per 1000 inst
l2 hit from l1 85551514714 # 17.78% l2 miss
l2 miss from l1 8305630626 #
l2 hit from l2 pf 15533727367 #
l3 hit from l2 pf 4669322426 #
l3 miss from l2 pf 7084179657 #
instructions 7998409850474 # 230.289 float per 1000 inst
float 512 92 # 0.000 AVX-512 per 1000 inst
float 256 2409186741 # 0.301 AVX-256 per 1000 inst
float 128 1839534443120 # 229.988 AVX-128 per 1000 inst
float MMX 0 # 0.000 MMX per 1000 inst
float scalar 0 # 0.000 scalar per 1000 inst
instructions 23840085961713 #
opcache 3733895544700 # 156.623 opcache per 1000 inst
opcache miss 139454228115 # 3.7% opcache miss rate
l1 dTLB miss 18022412303 # 0.756 L1 dTLB per 1000 inst
l2 dTLB miss 1346924796 # 0.056 L2 dTLB per 1000 inst
instructions 23808482127795 #
icache 215006604128 # 9.031 icache per 1000 inst
icache miss 35602086813 # 16.6% icache miss rate
l1 iTLB miss 1346273170 # 0.057 L1 iTLB per 1000 inst
l2 iTLB miss 0 # 0.000 L2 iTLB per 1000 inst
tlb flush 509622 # 0.000 TLB flush per 1000 inst
Process overview shows cp2k.popt as the primary wworking process
329 processes
72 cp2k.popt 6240.32 291.46
38 vulkaninfo 0.95 1.52
12 mpirun 0.49 3.61
6 glxinfo:gdrv0 0.15 0.16
4 vulkani:disk$0 0.10 0.16
2 glxinfo 0.08 0.06
2 glxinfo:cs0 0.08 0.06
2 glxinfo:disk$0 0.08 0.06
2 glxinfo:shlo0 0.08 0.06
2 glxinfo:sh0 0.07 0.06
6 php 0.06 3.52
2 llvmpipe-0 0.05 0.08
2 llvmpipe-1 0.05 0.08
2 llvmpipe-10 0.05 0.08
2 llvmpipe-11 0.05 0.08
2 llvmpipe-12 0.05 0.08
2 llvmpipe-13 0.05 0.08
2 llvmpipe-14 0.05 0.08
2 llvmpipe-15 0.05 0.08
2 llvmpipe-2 0.05 0.08
2 llvmpipe-3 0.05 0.08
2 llvmpipe-4 0.05 0.08
2 llvmpipe-5 0.05 0.08
2 llvmpipe-6 0.05 0.08
2 llvmpipe-7 0.05 0.08
2 llvmpipe-8 0.05 0.08
2 llvmpipe-9 0.05 0.08
1 lspci 0.00 0.02
1 ps 0.00 0.01
65 sh 0.00 0.00
13 gcc 0.00 0.00
9 gsettings 0.00 0.00
8 stat 0.00 0.00
8 systemd-detect- 0.00 0.00
5 gmain 0.00 0.00
5 phoronix-test-s 0.00 0.00
3 cp2k 0.00 0.00
2 cc 0.00 0.00
2 dconf worker 0.00 0.00
2 lscpu 0.00 0.00
2 uname 0.00 0.00
2 which 0.00 0.00
2 xset 0.00 0.00
1 date 0.00 0.00
1 dirname 0.00 0.00
1 dmesg 0.00 0.00
1 dmidecode 0.00 0.00
1 grep 0.00 0.00
1 ifconfig 0.00 0.00
1 ip 0.00 0.00
1 lsmod 0.00 0.00
1 mktemp 0.00 0.00
1 python3 0.00 0.00
1 readlink 0.00 0.00
1 realpath 0.00 0.00
1 sed 0.00 0.00
1 sort 0.00 0.00
1 stty 0.00 0.00
1 systemctl 0.00 0.00
1 template.sh 0.00 0.00
1 wc 0.00 0.00
1 xrandr 0.00 0.00
0 processes running
47 maximum processes
Computation blocks look as follows
461986) cp2k cpu=5 start=5.29 finish=102.53
461987) mpirun cpu=13 start=5.29 finish=102.53
461988) mpirun cpu=8 start=5.84 finish=102.53
461989) mpirun cpu=7 start=6.33 finish=102.53
461990) mpirun cpu=10 start=6.33 finish=102.53
461991) cp2k.popt cpu=6 start=6.33 finish=102.50
461996) cp2k.popt cpu=0 start=6.35 finish=102.50
462000) cp2k.popt cpu=7 start=6.36 finish=102.50
461992) cp2k.popt cpu=1 start=6.34 finish=102.50
461998) cp2k.popt cpu=4 start=6.35 finish=102.50
462002) cp2k.popt cpu=4 start=6.36 finish=102.50
461993) cp2k.popt cpu=12 start=6.34 finish=102.50
462001) cp2k.popt cpu=5 start=6.36 finish=102.50
462005) cp2k.popt cpu=0 start=6.36 finish=102.50
461994) cp2k.popt cpu=11 start=6.34 finish=102.50
462004) cp2k.popt cpu=3 start=6.36 finish=102.50
462007) cp2k.popt cpu=9 start=6.37 finish=102.50
461995) cp2k.popt cpu=2 start=6.35 finish=102.50
462006) cp2k.popt cpu=12 start=6.37 finish=102.50
462009) cp2k.popt cpu=8 start=6.37 finish=102.50
461997) cp2k.popt cpu=14 start=6.35 finish=102.50
462008) cp2k.popt cpu=8 start=6.37 finish=102.50
462011) cp2k.popt cpu=1 start=6.37 finish=102.50
461999) cp2k.popt cpu=5 start=6.36 finish=102.50
462010) cp2k.popt cpu=0 start=6.37 finish=102.50
462013) cp2k.popt cpu=10 start=6.38 finish=102.49
462003) cp2k.popt cpu=15 start=6.36 finish=102.50
462012) cp2k.popt cpu=8 start=6.38 finish=102.50
462014) cp2k.popt cpu=3 start=6.38 finish=102.49