Task 38627356

Name cdk8_A22_A12_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND3528_0
Workunit 31577350
Created 24 Apr 2026, 11:47:10 UTC
Sent 24 Apr 2026, 11:54:07 UTC
Report deadline 29 Apr 2026, 11:54:07 UTC
Received 25 Apr 2026, 8:57:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 10 hours 50 min 52 sec
CPU time 10 hours 50 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 962.44 MB
Peak swap size 13.25 GB
Peak disk usage 3.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:10:03 (22864): wrapper (7.9.26016): starting
17:10:03 (22864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A12_0.pdb
QB_A22_A12_0.xml
QB_A22_A12.inpcrd
QB_A22_A12_input.yaml
QB_A22_A12.pdb
QB_A22_A12.prmtop
QB_A22_A12_sys.xml
run.bat
run.sh
17:10:05 (22864): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:10:05 (22864): 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
03:52:05 (22864): C:/Windows/system32/cmd.exe exited; CPU time 39052.156250
03:52:05 (22864): 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: 512910921 bytes.
Dumping objects ->
{3835231} normal block at 0x0000025F8386CA40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000025F8386C570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000025F8386C8F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x0000025F81B94C80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000025F81B94900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x0000025F838BB6A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x0000025F838CEB50, 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) : {3835142} normal block at 0x0000025F81B8DB10, 8 bytes long.
 Data: <  &#178; _   > 00 00 B2 81 5F 02 00 00 
{3834540} normal block at 0x0000025F838CE940, 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 0x0000025F81B8CFD0, 8 bytes long.
 Data: < &#215;&#183; _   > 00 D7 B7 81 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025F81B80C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025F81B81A30, 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 0x0000025F81B95AA0, 16 bytes long.
 Data: <&#168;f&#185; _           > A8 66 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025F81B960E0, 16 bytes long.
 Data: < f&#185; _           > 80 66 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025F81B91490, 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 0x0000025F81B95960, 16 bytes long.
 Data: <Xf&#185; _           > 58 66 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025F81B96090, 16 bytes long.
 Data: <0f&#185; _           > 30 66 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025F81B95D20, 16 bytes long.
 Data: < f&#185; _           > 08 66 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025F81B957D0, 16 bytes long.
 Data: <&#224;e&#185; _           > E0 65 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025F81B94890, 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 0x0000025F81B956E0, 16 bytes long.
 Data: <8 &#184; _           > 38 07 B8 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025F81B911F0, 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 0x0000025F81B95460, 16 bytes long.
 Data: <  &#184; _           > 10 07 B8 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025F81B95C80, 16 bytes long.
 Data: <&#232; &#184; _           > E8 06 B8 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025F81B95FF0, 16 bytes long.
 Data: <&#192; &#184; _           > C0 06 B8 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025F81B95F50, 16 bytes long.
 Data: <  &#184; _           > 98 06 B8 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025F81B96310, 16 bytes long.
 Data: <p &#184; _           > 70 06 B8 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025F81B96180, 16 bytes long.
 Data: <H &#184; _           > 48 06 B8 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025F81B90950, 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 0x0000025F81B95A50, 16 bytes long.
 Data: <  &#184; _           > 20 06 B8 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025F81B80620, 320 bytes long.
 Data: <PZ&#185; _   P	&#185; _   > 50 5A B9 81 5F 02 00 00 50 09 B9 81 5F 02 00 00 
{275} normal block at 0x0000025F81B95B90, 16 bytes long.
 Data: <&#192;e&#185; _           > C0 65 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025F81B95EB0, 16 bytes long.
 Data: < e&#185; _           > 98 65 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025F81B91070, 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 0x0000025F81B959B0, 16 bytes long.
 Data: <pe&#185; _           > 70 65 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025F81B90CB0, 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 0x0000025F81B96040, 16 bytes long.
 Data: <&#184;d&#185; _           > B8 64 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025F81B953C0, 16 bytes long.
 Data: < d&#185; _           > 90 64 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025F81B95780, 16 bytes long.
 Data: <hd&#185; _           > 68 64 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025F81B95FA0, 16 bytes long.
 Data: <@d&#185; _           > 40 64 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025F81B95690, 16 bytes long.
 Data: < d&#185; _           > 18 64 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025F81B958C0, 16 bytes long.
 Data: <&#240;c&#185; _           > F0 63 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025F81B95910, 16 bytes long.
 Data: <@N&#185; _           > 40 4E B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025F81B94E40, 40 bytes long.
 Data: < Y&#185; _   &#160;&#182;&#139;&#131;_   > 10 59 B9 81 5F 02 00 00 A0 B6 8B 83 5F 02 00 00 
{261} normal block at 0x0000025F81B95A00, 16 bytes long.
 Data: <&#208;c&#185; _           > D0 63 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025F81B95DC0, 16 bytes long.
 Data: <&#168;c&#185; _           > A8 63 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025F81B90DD0, 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 0x0000025F81B961D0, 16 bytes long.
 Data: < c&#185; _           > 80 63 B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025F81B96380, 992 bytes long.
 Data: <&#208;a&#185; _   &#208; &#185; _   > D0 61 B9 81 5F 02 00 00 D0 0D B9 81 5F 02 00 00 
{93} normal block at 0x0000025F81B90F50, 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 0x0000025F81B8D570, 16 bytes long.
 Data: <PJ&#185; _           > 50 4A B9 81 5F 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025F81B94A50, 40 bytes long.
 Data: <p&#213;&#184; _   P &#185; _   > 70 D5 B8 81 5F 02 00 00 50 0F B9 81 5F 02 00 00 
{70} normal block at 0x0000025F81B8D070, 16 bytes long.
 Data: < &#234;oh&#247;           > 80 EA 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025F81B8DA70, 16 bytes long.
 Data: <@&#233;oh&#247;           > 40 E9 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025F81B8D750, 16 bytes long.
 Data: <&#248;Wlh&#247;           > F8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025F81B8D020, 16 bytes long.
 Data: <&#216;Wlh&#247;           > D8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025F81B8D700, 16 bytes long.
 Data: <P lh&#247;           > 50 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025F81B8DC00, 16 bytes long.
 Data: <0 lh&#247;           > 30 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025F81B8D7F0, 16 bytes long.
 Data: <&#224; lh&#247;           > E0 02 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025F81B8D660, 16 bytes long.
 Data: <  lh&#247;           > 10 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025F81B8D430, 16 bytes long.
 Data: <p lh&#247;           > 70 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025F81B8D4D0, 16 bytes long.
 Data: < &#192;jh&#247;           > 18 C0 6A 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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