Task 38583376

Name PFKFB3_A13_A30_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND1909_0
Workunit 31547516
Created 14 Dec 2025, 3:05:27 UTC
Sent 14 Dec 2025, 3:05:31 UTC
Report deadline 19 Dec 2025, 3:05:31 UTC
Received 14 Dec 2025, 13:09:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639639
Run time 9 hours 47 min 54 sec
CPU time 9 hours 42 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,444.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.12 MB
Peak swap size 5.31 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:19:49 (9624): wrapper (7.9.26016): starting
22:19:49 (9624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A30_0.pdb
QB_A13_A30_0.xml
QB_A13_A30_equil.pdb
QB_A13_A30.inpcrd
QB_A13_A30_input.yaml
QB_A13_A30_mdlambda.pdb
QB_A13_A30_min.pdb
QB_A13_A30_npt.pdb
QB_A13_A30.pdb
QB_A13_A30.prmtop
QB_A13_A30_sys.xml
QB_A13_A30_therm.pdb
run.bat
run.sh
22:19:51 (9624): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:19:51 (9624): 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\0\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\0\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
08:05:54 (9624): C:/Windows/system32/cmd.exe exited; CPU time 34924.250000
08:05:54 (9624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 454547969 bytes.
Dumping objects ->
{3835190} normal block at 0x00000168278507D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000016827850840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x0000016827850C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835157} normal block at 0x0000016827850F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x00000168278514F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835115} normal block at 0x00000168278FBB40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835102} normal block at 0x0000016825D06CB0, 8 bytes long.
 Data: <  &#205;%h   > 00 00 CD 25 68 01 00 00 
{3833951} normal block at 0x0000016825D07110, 8 bytes long.
 Data: <P>&#215;%h   > 50 3E D7 25 68 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000016825D0FD90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016825CFC7F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000016825D11D20, 16 bytes long.
 Data: < 5&#209;%h           > 18 35 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016825D11410, 16 bytes long.
 Data: <&#240;4&#209;%h           > F0 34 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016825D0C820, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000016825D11870, 16 bytes long.
 Data: <&#200;4&#209;%h           > C8 34 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016825D11CD0, 16 bytes long.
 Data: <&#160;4&#209;%h           > A0 34 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016825D110F0, 16 bytes long.
 Data: <x4&#209;%h           > 78 34 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016825D113C0, 16 bytes long.
 Data: <P4&#209;%h           > 50 34 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016825D0B5C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000016825D10EC0, 16 bytes long.
 Data: <&#200;[&#207;%h           > C8 5B CF 25 68 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016825D0CA00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000016825D10E20, 16 bytes long.
 Data: <&#160;[&#207;%h           > A0 5B CF 25 68 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016825D11370, 16 bytes long.
 Data: <x[&#207;%h           > 78 5B CF 25 68 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016825D11B90, 16 bytes long.
 Data: <P[&#207;%h           > 50 5B CF 25 68 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016825D11A00, 16 bytes long.
 Data: <([&#207;%h           > 28 5B CF 25 68 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016825D11190, 16 bytes long.
 Data: < [&#207;%h           > 00 5B CF 25 68 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016825D10E70, 16 bytes long.
 Data: <&#216;Z&#207;%h           > D8 5A CF 25 68 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016825D0D2A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000016825D11AF0, 16 bytes long.
 Data: <&#176;Z&#207;%h           > B0 5A CF 25 68 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016825CF5AB0, 320 bytes long.
 Data: <&#240; &#209;%h   &#160;&#210;&#208;%h   > F0 1A D1 25 68 01 00 00 A0 D2 D0 25 68 01 00 00 
{271} normal block at 0x0000016825D11140, 16 bytes long.
 Data: <04&#209;%h           > 30 34 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016825D11320, 16 bytes long.
 Data: < 4&#209;%h           > 08 34 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016825D0CA60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000016825D114B0, 16 bytes long.
 Data: <&#224;3&#209;%h           > E0 33 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016825D0CFA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000016825D115F0, 16 bytes long.
 Data: <(3&#209;%h           > 28 33 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016825D11C30, 16 bytes long.
 Data: < 3&#209;%h           > 00 33 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016825D11B40, 16 bytes long.
 Data: <&#216;2&#209;%h           > D8 32 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016825D11280, 16 bytes long.
 Data: <&#176;2&#209;%h           > B0 32 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016825D11A50, 16 bytes long.
 Data: < 2&#209;%h           > 88 32 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016825D10F60, 16 bytes long.
 Data: <`2&#209;%h           > 60 32 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016825D11500, 16 bytes long.
 Data: < &#179;&#208;%h           > 90 B3 D0 25 68 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016825D0B390, 40 bytes long.
 Data: <  &#209;%h   @&#187; 'h   > 00 15 D1 25 68 01 00 00 40 BB 8F 27 68 01 00 00 
{257} normal block at 0x0000016825D111E0, 16 bytes long.
 Data: <@2&#209;%h           > 40 32 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016825D116E0, 16 bytes long.
 Data: < 2&#209;%h           > 18 32 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000016825D0D120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000016825D11820, 16 bytes long.
 Data: <&#240;1&#209;%h           > F0 31 D1 25 68 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000016825D131F0, 992 bytes long.
 Data: <  &#209;%h    &#209;&#208;%h   > 20 18 D1 25 68 01 00 00 20 D1 D0 25 68 01 00 00 
{89} normal block at 0x0000016825D0C520, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000016825D06EE0, 16 bytes long.
 Data: <&#208;&#177;&#208;%h           > D0 B1 D0 25 68 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000016825D0B1D0, 40 bytes long.
 Data: <&#224;n&#208;%h    &#197;&#208;%h   > E0 6E D0 25 68 01 00 00 20 C5 D0 25 68 01 00 00 
{66} normal block at 0x0000016825D06A80, 16 bytes long.
 Data: < &#234;9f&#246;           > 80 EA 39 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016825D07070, 16 bytes long.
 Data: <@&#233;9f&#246;           > 40 E9 39 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016825D064E0, 16 bytes long.
 Data: <&#248;W6f&#246;           > F8 57 36 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016825D06940, 16 bytes long.
 Data: <&#216;W6f&#246;           > D8 57 36 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016825D06850, 16 bytes long.
 Data: <P 6f&#246;           > 50 04 36 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016825D06260, 16 bytes long.
 Data: <0 6f&#246;           > 30 04 36 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016825D07020, 16 bytes long.
 Data: <&#224; 6f&#246;           > E0 02 36 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016825D06620, 16 bytes long.
 Data: <  6f&#246;           > 10 04 36 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016825D067B0, 16 bytes long.
 Data: <p 6f&#246;           > 70 04 36 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000016825D06760, 16 bytes long.
 Data: < &#192;4f&#246;           > 18 C0 34 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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