Task 38583121

Name PFKFB3_A14_A08_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND9736_0
Workunit 31547312
Created 13 Dec 2025, 19:52:09 UTC
Sent 13 Dec 2025, 19:52:16 UTC
Report deadline 18 Dec 2025, 19:52:16 UTC
Received 14 Dec 2025, 2:56:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 523908
Run time 4 hours 33 min 28 sec
CPU time 4 hours 33 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,285.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 814.98 MB
Peak swap size 13.17 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:24:37 (14340): wrapper (7.9.26016): starting
23:24:37 (14340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A08_0.pdb
QB_A14_A08_0.xml
QB_A14_A08_equil.pdb
QB_A14_A08.inpcrd
QB_A14_A08_input.yaml
QB_A14_A08_mdlambda.pdb
QB_A14_A08_min.pdb
QB_A14_A08_npt.pdb
QB_A14_A08.pdb
QB_A14_A08.prmtop
QB_A14_A08_sys.xml
QB_A14_A08_therm.pdb
run.bat
run.sh
23:24:39 (14340): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:24:39 (14340): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\31\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\31\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:54:20 (14340): C:/Windows/system32/cmd.exe exited; CPU time 16408.609375
03:54:20 (14340): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 263839557 bytes.
Dumping objects ->
{3835558} normal block at 0x000001BA63EC0450, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000001BA63EC0530, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001BA63EC0370, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835525} normal block at 0x000001BA63EBFD50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x000001BA62197880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835483} normal block at 0x000001BA63F0B2F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x000001BA63F21530, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835469} normal block at 0x000001BA6218E370, 8 bytes long.
 Data: <   b&#186;   > 00 00 16 62 BA 01 00 00 
{3834687} normal block at 0x000001BA63F20FB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001BA6218E500, 8 bytes long.
 Data: <0l b&#186;   > 30 6C 19 62 BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001BA62181290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BA62182BA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001BA62197FE0, 16 bytes long.
 Data: <&#168;&#145; b&#186;           > A8 91 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BA621985D0, 16 bytes long.
 Data: < &#145; b&#186;           > 80 91 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BA62191440, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001BA62198B20, 16 bytes long.
 Data: <X&#145; b&#186;           > 58 91 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BA62198990, 16 bytes long.
 Data: <0&#145; b&#186;           > 30 91 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BA62198580, 16 bytes long.
 Data: < &#145; b&#186;           > 08 91 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BA621988F0, 16 bytes long.
 Data: <&#224;  b&#186;           > E0 90 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BA62197730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001BA62197D60, 16 bytes long.
 Data: <&#168;{ b&#186;           > A8 7B 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BA62191E60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001BA62198530, 16 bytes long.
 Data: < { b&#186;           > 80 7B 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BA62198490, 16 bytes long.
 Data: <X{ b&#186;           > 58 7B 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BA62198800, 16 bytes long.
 Data: <0{ b&#186;           > 30 7B 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BA62198260, 16 bytes long.
 Data: < { b&#186;           > 08 7B 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BA621983F0, 16 bytes long.
 Data: <&#224;z b&#186;           > E0 7A 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BA621983A0, 16 bytes long.
 Data: <&#184;z b&#186;           > B8 7A 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BA62191B00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001BA62198210, 16 bytes long.
 Data: < z b&#186;           > 90 7A 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BA62197A90, 320 bytes long.
 Data: < &#130; b&#186;      b&#186;   > 10 82 19 62 BA 01 00 00 00 1B 19 62 BA 01 00 00 
{275} normal block at 0x000001BA62197F90, 16 bytes long.
 Data: <&#192;  b&#186;           > C0 90 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BA62198C60, 16 bytes long.
 Data: <   b&#186;           > 98 90 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BA62191AA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001BA62198940, 16 bytes long.
 Data: <p  b&#186;           > 70 90 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BA621912C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001BA62197E00, 16 bytes long.
 Data: <&#184;  b&#186;           > B8 8F 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BA62198300, 16 bytes long.
 Data: <   b&#186;           > 90 8F 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BA621987B0, 16 bytes long.
 Data: <h  b&#186;           > 68 8F 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BA62198350, 16 bytes long.
 Data: <@  b&#186;           > 40 8F 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BA621984E0, 16 bytes long.
 Data: <   b&#186;           > 18 8F 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BA621980D0, 16 bytes long.
 Data: <&#240;&#142; b&#186;           > F0 8E 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BA62197EA0, 16 bytes long.
 Data: <&#240;x b&#186;           > F0 78 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BA621978F0, 40 bytes long.
 Data: <&#160;~ b&#186;   &#240;&#178;&#240;c&#186;   > A0 7E 19 62 BA 01 00 00 F0 B2 F0 63 BA 01 00 00 
{261} normal block at 0x000001BA62197DB0, 16 bytes long.
 Data: <&#208;&#142; b&#186;           > D0 8E 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BA62198170, 16 bytes long.
 Data: <&#168;&#142; b&#186;           > A8 8E 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BA62192160, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001BA62198A30, 16 bytes long.
 Data: < &#142; b&#186;           > 80 8E 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BA62198E80, 992 bytes long.
 Data: <0&#138; b&#186;   `! b&#186;   > 30 8A 19 62 BA 01 00 00 60 21 19 62 BA 01 00 00 
{93} normal block at 0x000001BA62192040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001BA6218E820, 16 bytes long.
 Data: <`y b&#186;           > 60 79 19 62 BA 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001BA62197960, 40 bytes long.
 Data: < &#232; b&#186;   @  b&#186;   > 20 E8 18 62 BA 01 00 00 40 20 19 62 BA 01 00 00 
{70} normal block at 0x000001BA6218DCE0, 16 bytes long.
 Data: < &#234;Y&#246;&#246;           > 80 EA 59 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BA6218DFB0, 16 bytes long.
 Data: <@&#233;Y&#246;&#246;           > 40 E9 59 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BA6218E8C0, 16 bytes long.
 Data: <&#248;WV&#246;&#246;           > F8 57 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BA6218D9C0, 16 bytes long.
 Data: <&#216;WV&#246;&#246;           > D8 57 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BA6218DEC0, 16 bytes long.
 Data: <P V&#246;&#246;           > 50 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BA6218DE20, 16 bytes long.
 Data: <0 V&#246;&#246;           > 30 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BA6218DC40, 16 bytes long.
 Data: <&#224; V&#246;&#246;           > E0 02 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BA6218E780, 16 bytes long.
 Data: <  V&#246;&#246;           > 10 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BA6218E0F0, 16 bytes long.
 Data: <p V&#246;&#246;           > 70 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BA6218DDD0, 16 bytes long.
 Data: < &#192;T&#246;&#246;           > 18 C0 54 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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