Task 38583099

Name PFKFB3_A07_A32_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND8770_1
Workunit 31545575
Created 13 Dec 2025, 19:14:55 UTC
Sent 13 Dec 2025, 19:14:57 UTC
Report deadline 18 Dec 2025, 19:14:57 UTC
Received 14 Dec 2025, 7:40:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625157
Run time 12 hours 17 min 54 sec
CPU time 12 hours 17 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,338.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 800.62 MB
Peak swap size 13.00 GB
Peak disk usage 3.64 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:16:11 (27924): wrapper (7.9.26016): starting
20:16:11 (27924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A32_0.pdb
QB_A07_A32_0.xml
QB_A07_A32_equil.pdb
QB_A07_A32.inpcrd
QB_A07_A32_input.yaml
QB_A07_A32_mdlambda.pdb
QB_A07_A32_min.pdb
QB_A07_A32_npt.pdb
QB_A07_A32.pdb
QB_A07_A32.prmtop
QB_A07_A32_sys.xml
QB_A07_A32_therm.pdb
run.bat
run.sh
20:16:13 (27924): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:16:13 (27924): 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 'L:\BOINCProjects\slots\15\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 'L:\BOINCProjects\slots\15\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
08:33:58 (27924): C:/Windows/system32/cmd.exe exited; CPU time 44274.093750
08:33:58 (27924): called boinc_finish(0)
0 bytes in 0 Free Blocks.
192 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: 941653789 bytes.
Dumping objects ->
{3835259} normal block at 0x0000019CB1BB5210, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835248} normal block at 0x0000019CB391FDD0, 32 bytes long.
 Data: <HOME=L:\BOINCPro> 48 4F 4D 45 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835237} normal block at 0x0000019CB3920610, 32 bytes long.
 Data: <TMP=L:\BOINCProj> 54 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 6A 
{3835226} normal block at 0x0000019CB3920010, 32 bytes long.
 Data: <TEMP=L:\BOINCPro> 54 45 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835215} normal block at 0x0000019CB1BB4F70, 48 bytes long.
 Data: <TMPDIR=L:\BOINCP> 54 4D 50 44 49 52 3D 4C 3A 5C 42 4F 49 4E 43 50 
{3835184} normal block at 0x0000019CB1BB50C0, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
..\api\boinc_api.cpp(309) : {3835171} normal block at 0x0000019CB1BACF40, 8 bytes long.
 Data: <  l&#179;&#156;   > 00 00 6C B3 9C 01 00 00 
{3833955} normal block at 0x0000019CB1BAD1C0, 8 bytes long.
 Data: <&#176;&#223;~&#179;&#156;   > B0 DF 7E B3 9C 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000019CB1BA18B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019CB1B9E2B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000019CB1BB5F50, 16 bytes long.
 Data: <8h&#187;&#177;&#156;           > 38 68 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019CB1BB5730, 16 bytes long.
 Data: < h&#187;&#177;&#156;           > 10 68 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019CB1BB0FD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000019CB1BB6090, 16 bytes long.
 Data: <&#232;g&#187;&#177;&#156;           > E8 67 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019CB1BB61D0, 16 bytes long.
 Data: <&#192;g&#187;&#177;&#156;           > C0 67 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019CB1BB5A50, 16 bytes long.
 Data: < g&#187;&#177;&#156;           > 98 67 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019CB1BB6180, 16 bytes long.
 Data: <pg&#187;&#177;&#156;           > 70 67 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019CB1BB52F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000019CB1BB6220, 16 bytes long.
 Data: <&#184; &#186;&#177;&#156;           > B8 13 BA B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019CB1BB1A50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000019CB1BB5EB0, 16 bytes long.
 Data: <  &#186;&#177;&#156;           > 90 13 BA B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019CB1BB5E60, 16 bytes long.
 Data: <h &#186;&#177;&#156;           > 68 13 BA B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019CB1BB6400, 16 bytes long.
 Data: <@ &#186;&#177;&#156;           > 40 13 BA B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019CB1BB5D20, 16 bytes long.
 Data: <  &#186;&#177;&#156;           > 18 13 BA B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019CB1BB5FF0, 16 bytes long.
 Data: <&#240; &#186;&#177;&#156;           > F0 12 BA B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019CB1BB63B0, 16 bytes long.
 Data: <&#200; &#186;&#177;&#156;           > C8 12 BA B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019CB1BB15D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000019CB1BB5E10, 16 bytes long.
 Data: <&#160; &#186;&#177;&#156;           > A0 12 BA B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019CB1BA12A0, 320 bytes long.
 Data: < ^&#187;&#177;&#156;   &#208; &#187;&#177;&#156;   > 10 5E BB B1 9C 01 00 00 D0 15 BB B1 9C 01 00 00 
{273} normal block at 0x0000019CB1BB5A00, 16 bytes long.
 Data: <Pg&#187;&#177;&#156;           > 50 67 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019CB1BB5CD0, 16 bytes long.
 Data: <(g&#187;&#177;&#156;           > 28 67 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019CB1BB1390, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000019CB1BB56E0, 16 bytes long.
 Data: < g&#187;&#177;&#156;           > 00 67 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019CB1BB1570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000019CB1BB5690, 16 bytes long.
 Data: <Hf&#187;&#177;&#156;           > 48 66 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019CB1BB5DC0, 16 bytes long.
 Data: < f&#187;&#177;&#156;           > 20 66 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019CB1BB60E0, 16 bytes long.
 Data: <&#248;e&#187;&#177;&#156;           > F8 65 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019CB1BB5AA0, 16 bytes long.
 Data: <&#208;e&#187;&#177;&#156;           > D0 65 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019CB1BB5C80, 16 bytes long.
 Data: <&#168;e&#187;&#177;&#156;           > A8 65 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019CB1BB5910, 16 bytes long.
 Data: < e&#187;&#177;&#156;           > 80 65 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019CB1BB59B0, 16 bytes long.
 Data: <@T&#187;&#177;&#156;           > 40 54 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019CB1BB5440, 40 bytes long.
 Data: <&#176;Y&#187;&#177;&#156;   &#192;P&#187;&#177;&#156;   > B0 59 BB B1 9C 01 00 00 C0 50 BB B1 9C 01 00 00 
{259} normal block at 0x0000019CB1BB6360, 16 bytes long.
 Data: <`e&#187;&#177;&#156;           > 60 65 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019CB1BB5D70, 16 bytes long.
 Data: <8e&#187;&#177;&#156;           > 38 65 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019CB1BB0E50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000019CB1BB6310, 16 bytes long.
 Data: < e&#187;&#177;&#156;           > 10 65 BB B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019CB1BB6510, 992 bytes long.
 Data: < c&#187;&#177;&#156;   P &#187;&#177;&#156;   > 10 63 BB B1 9C 01 00 00 50 0E BB B1 9C 01 00 00 
{91} normal block at 0x0000019CB1BB1930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000019CB1BAD3F0, 16 bytes long.
 Data: < X&#186;&#177;&#156;           > 80 58 BA B1 9C 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000019CB1BA5880, 40 bytes long.
 Data: <&#240;&#211;&#186;&#177;&#156;   0 &#187;&#177;&#156;   > F0 D3 BA B1 9C 01 00 00 30 19 BB B1 9C 01 00 00 
{68} normal block at 0x0000019CB1BAD8F0, 16 bytes long.
 Data: < &#234;&#158;M&#246;           > 80 EA 9E 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019CB1BADE40, 16 bytes long.
 Data: <@&#233;&#158;M&#246;           > 40 E9 9E 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019CB1BADB70, 16 bytes long.
 Data: <&#248;W&#155;M&#246;           > F8 57 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019CB1BAD850, 16 bytes long.
 Data: <&#216;W&#155;M&#246;           > D8 57 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019CB1BAD9E0, 16 bytes long.
 Data: <P &#155;M&#246;           > 50 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019CB1BAD620, 16 bytes long.
 Data: <0 &#155;M&#246;           > 30 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019CB1BAD3A0, 16 bytes long.
 Data: <&#224; &#155;M&#246;           > E0 02 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019CB1BAD940, 16 bytes long.
 Data: <  &#155;M&#246;           > 10 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019CB1BAD8A0, 16 bytes long.
 Data: <p &#155;M&#246;           > 70 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019CB1BAD990, 16 bytes long.
 Data: < &#192; M&#246;           > 18 C0 99 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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