Task 38599308

Name p38_A08_A20_r0_2-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND5896_1
Workunit 31553194
Created 8 Apr 2026, 16:51:00 UTC
Sent 8 Apr 2026, 16:51:11 UTC
Report deadline 13 Apr 2026, 16:51:11 UTC
Received 8 Apr 2026, 23:16:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628119
Run time 6 hours 4 min 51 sec
CPU time 6 hours 4 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,069.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.27 MB
Peak swap size 12.96 GB
Peak disk usage 3.84 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:10:50 (51516): wrapper (7.9.26016): starting
12:10:50 (51516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
12:10:52 (51516): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:10:52 (51516): 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
18:13:22 (51516): C:/Windows/system32/cmd.exe exited; CPU time 21891.000000
18:13:22 (51516): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 550705787 bytes.
Dumping objects ->
{3835486} normal block at 0x000001A2E9819310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x000001A2E9818D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x000001A2E9819150, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835453} normal block at 0x000001A2E79F5670, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x000001A2E79F5910, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835411} normal block at 0x000001A2E9827F70, 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) : {3835398} normal block at 0x000001A2E79EDB30, 8 bytes long.
 Data: <  &#156;&#231;&#162;   > 00 00 9C E7 A2 01 00 00 
{3833965} normal block at 0x000001A2E79EE3F0, 8 bytes long.
 Data: <&#208;V &#233;&#162;   > D0 56 88 E9 A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001A2E79E1580, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A2E79E27C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001A2E79F7020, 16 bytes long.
 Data: <&#248;t&#159;&#231;&#162;           > F8 74 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A2E79F7160, 16 bytes long.
 Data: <&#208;t&#159;&#231;&#162;           > D0 74 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A2E79EFF10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001A2E79F6F80, 16 bytes long.
 Data: <&#168;t&#159;&#231;&#162;           > A8 74 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A2E79F6850, 16 bytes long.
 Data: < t&#159;&#231;&#162;           > 80 74 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A2E79F6EE0, 16 bytes long.
 Data: <Xt&#159;&#231;&#162;           > 58 74 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A2E79F6440, 16 bytes long.
 Data: <0t&#159;&#231;&#162;           > 30 74 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A2E79F5750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001A2E79F68F0, 16 bytes long.
 Data: <(0&#158;&#231;&#162;           > 28 30 9E E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A2E79F0330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001A2E79F6F30, 16 bytes long.
 Data: < 0&#158;&#231;&#162;           > 00 30 9E E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A2E79F7110, 16 bytes long.
 Data: <&#216;/&#158;&#231;&#162;           > D8 2F 9E E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A2E79F6940, 16 bytes long.
 Data: <&#176;/&#158;&#231;&#162;           > B0 2F 9E E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A2E79F6800, 16 bytes long.
 Data: < /&#158;&#231;&#162;           > 88 2F 9E E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A2E79F6E90, 16 bytes long.
 Data: <`/&#158;&#231;&#162;           > 60 2F 9E E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A2E79F6E40, 16 bytes long.
 Data: <8/&#158;&#231;&#162;           > 38 2F 9E E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A2E79F0630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001A2E79F67B0, 16 bytes long.
 Data: < /&#158;&#231;&#162;           > 10 2F 9E E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A2E79E2F10, 320 bytes long.
 Data: <&#176;g&#159;&#231;&#162;   0 &#159;&#231;&#162;   > B0 67 9F E7 A2 01 00 00 30 06 9F E7 A2 01 00 00 
{278} normal block at 0x000001A2E79F6760, 16 bytes long.
 Data: < t&#159;&#231;&#162;           > 10 74 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A2E79F6D50, 16 bytes long.
 Data: <&#232;s&#159;&#231;&#162;           > E8 73 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A2E79EFE50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001A2E79F64E0, 16 bytes long.
 Data: <&#192;s&#159;&#231;&#162;           > C0 73 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A2E79F03F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001A2E79F6710, 16 bytes long.
 Data: < s&#159;&#231;&#162;           > 08 73 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A2E79F7070, 16 bytes long.
 Data: <&#224;r&#159;&#231;&#162;           > E0 72 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A2E79F6BC0, 16 bytes long.
 Data: <&#184;r&#159;&#231;&#162;           > B8 72 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A2E79F6B20, 16 bytes long.
 Data: < r&#159;&#231;&#162;           > 90 72 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A2E79F6AD0, 16 bytes long.
 Data: <hr&#159;&#231;&#162;           > 68 72 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A2E79F6DA0, 16 bytes long.
 Data: <@r&#159;&#231;&#162;           > 40 72 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A2E79F6490, 16 bytes long.
 Data: <&#160;X&#159;&#231;&#162;           > A0 58 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A2E79F58A0, 40 bytes long.
 Data: < d&#159;&#231;&#162;   p &#130;&#233;&#162;   > 90 64 9F E7 A2 01 00 00 70 7F 82 E9 A2 01 00 00 
{264} normal block at 0x000001A2E79F6DF0, 16 bytes long.
 Data: < r&#159;&#231;&#162;           > 20 72 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A2E79F6670, 16 bytes long.
 Data: <&#248;q&#159;&#231;&#162;           > F8 71 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A2E79EFF70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001A2E79F6D00, 16 bytes long.
 Data: <&#208;q&#159;&#231;&#162;           > D0 71 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A2E79F71D0, 992 bytes long.
 Data: < m&#159;&#231;&#162;   p&#255;&#158;&#231;&#162;   > 00 6D 9F E7 A2 01 00 00 70 FF 9E E7 A2 01 00 00 
{96} normal block at 0x000001A2E79F02D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001A2E79EE990, 16 bytes long.
 Data: <&#192;W&#159;&#231;&#162;           > C0 57 9F E7 A2 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001A2E79F57C0, 40 bytes long.
 Data: < &#233;&#158;&#231;&#162;   &#208; &#159;&#231;&#162;   > 90 E9 9E E7 A2 01 00 00 D0 02 9F E7 A2 01 00 00 
{73} normal block at 0x000001A2E79EE5D0, 16 bytes long.
 Data: < &#234;&#166; &#247;           > 80 EA A6 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A2E79EE760, 16 bytes long.
 Data: <@&#233;&#166; &#247;           > 40 E9 A6 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A2E79EE620, 16 bytes long.
 Data: <&#248;W&#163; &#247;           > F8 57 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A2E79EDAE0, 16 bytes long.
 Data: <&#216;W&#163; &#247;           > D8 57 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A2E79EE7B0, 16 bytes long.
 Data: <P &#163; &#247;           > 50 04 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A2E79EE940, 16 bytes long.
 Data: <0 &#163; &#247;           > 30 04 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A2E79EE3A0, 16 bytes long.
 Data: <&#224; &#163; &#247;           > E0 02 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A2E79EDDB0, 16 bytes long.
 Data: <  &#163; &#247;           > 10 04 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A2E79EDA40, 16 bytes long.
 Data: <p &#163; &#247;           > 70 04 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A2E79EE8A0, 16 bytes long.
 Data: < &#192;&#161; &#247;           > 18 C0 A1 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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