Task 38621009

Name CDK2_A08_A13_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND7938_1
Workunit 31561341
Created 19 Apr 2026, 14:40:48 UTC
Sent 19 Apr 2026, 14:40:52 UTC
Report deadline 24 Apr 2026, 14:40:52 UTC
Received 20 Apr 2026, 8:58:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 3 hours 45 min 27 sec
CPU time 3 hours 39 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 842.83 MB
Peak swap size 10.20 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:50:00 (26040): wrapper (7.9.26016): starting
23:50:00 (26040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
23:50:01 (26040): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:50:01 (26040): 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\23\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\23\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
03:34:43 (26040): C:/Windows/system32/cmd.exe exited; CPU time 13187.796875
03:34:43 (26040): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 261542051 bytes.
Dumping objects ->
{3835581} normal block at 0x000001693F4DA420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x000001693F4DA810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001693F4B50E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835548} normal block at 0x000001693F4B5070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x000001693F4B5690, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835506} normal block at 0x00000169414F78C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x000001694150C480, 100 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) : {3835492} normal block at 0x000001693F4AD460, 8 bytes long.
 Data: <  G?i   > 00 00 47 3F 69 01 00 00 
{3834767} normal block at 0x000001694150C200, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x000001693F4AD5F0, 8 bytes long.
 Data: < 4UAi   > 90 34 55 41 69 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001693F4A0E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001693F4A2270, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001693F4B6770, 16 bytes long.
 Data: <hoK?i           > 68 6F 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001693F4B6BD0, 16 bytes long.
 Data: <@oK?i           > 40 6F 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001693F4B1520, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001693F4B6680, 16 bytes long.
 Data: < oK?i           > 18 6F 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001693F4B5D20, 16 bytes long.
 Data: < nK?i           > F0 6E 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001693F4B6B80, 16 bytes long.
 Data: <&#200;nK?i           > C8 6E 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001693F4B5F00, 16 bytes long.
 Data: < nK?i           > A0 6E 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001693F4B54D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001693F4B5CD0, 16 bytes long.
 Data: <H&#182;I?i           > 48 B6 49 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001693F4B1040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001693F4B6040, 16 bytes long.
 Data: < &#182;I?i           > 20 B6 49 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001693F4B5EB0, 16 bytes long.
 Data: < &#181;I?i           > F8 B5 49 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001693F4B5C80, 16 bytes long.
 Data: <&#208;&#181;I?i           > D0 B5 49 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001693F4B6360, 16 bytes long.
 Data: <&#168;&#181;I?i           > A8 B5 49 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001693F4B5FF0, 16 bytes long.
 Data: < &#181;I?i           > 80 B5 49 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001693F4B62C0, 16 bytes long.
 Data: <X&#181;I?i           > 58 B5 49 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001693F4B1400, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000001693F4B6130, 16 bytes long.
 Data: <0&#181;I?i           > 30 B5 49 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001693F49B530, 320 bytes long.
 Data: <0aK?i     K?i   > 30 61 4B 3F 69 01 00 00 00 14 4B 3F 69 01 00 00 
{276} normal block at 0x000001693F4B5E60, 16 bytes long.
 Data: < nK?i           > 80 6E 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001693F4B66D0, 16 bytes long.
 Data: <XnK?i           > 58 6E 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001693F4B1280, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001693F4B6630, 16 bytes long.
 Data: <0nK?i           > 30 6E 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001693F4B1580, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001693F4B5FA0, 16 bytes long.
 Data: <xmK?i           > 78 6D 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001693F4B65E0, 16 bytes long.
 Data: <PmK?i           > 50 6D 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001693F4B5F50, 16 bytes long.
 Data: <(mK?i           > 28 6D 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001693F4B6540, 16 bytes long.
 Data: < mK?i           > 00 6D 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001693F4B64F0, 16 bytes long.
 Data: <&#216;lK?i           > D8 6C 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001693F4B6A40, 16 bytes long.
 Data: <&#176;lK?i           > B0 6C 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001693F4B6A90, 16 bytes long.
 Data: <@UK?i           > 40 55 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001693F4B5540, 40 bytes long.
 Data: < jK?i   &#192;xOAi   > 90 6A 4B 3F 69 01 00 00 C0 78 4F 41 69 01 00 00 
{262} normal block at 0x000001693F4B69A0, 16 bytes long.
 Data: < lK?i           > 90 6C 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001693F4B64A0, 16 bytes long.
 Data: <hlK?i           > 68 6C 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001693F4B1640, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001693F4B6450, 16 bytes long.
 Data: <@lK?i           > 40 6C 4B 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001693F4B6C40, 992 bytes long.
 Data: <PdK?i   @ K?i   > 50 64 4B 3F 69 01 00 00 40 16 4B 3F 69 01 00 00 
{94} normal block at 0x000001693F4B11C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001693F4ADBE0, 16 bytes long.
 Data: <0&#178;I?i           > 30 B2 49 3F 69 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001693F49B230, 40 bytes long.
 Data: < &#219;J?i   &#192; K?i   > E0 DB 4A 3F 69 01 00 00 C0 11 4B 3F 69 01 00 00 
{69} normal block at 0x000001693F4AD960, 16 bytes long.
 Data: <  &#199;             > 80 EA C7 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001693F4AD7D0, 16 bytes long.
 Data: <@ &#199;             > 40 E9 C7 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001693F4ADAA0, 16 bytes long.
 Data: < W&#196;             > F8 57 C4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001693F4ADFF0, 16 bytes long.
 Data: <&#216;W&#196;             > D8 57 C4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001693F4AD910, 16 bytes long.
 Data: <P &#196;             > 50 04 C4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001693F4AD5A0, 16 bytes long.
 Data: <0 &#196;             > 30 04 C4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001693F4AE0E0, 16 bytes long.
 Data: <  &#196;             > E0 02 C4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001693F4ADF50, 16 bytes long.
 Data: <  &#196;             > 10 04 C4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001693F4ADD70, 16 bytes long.
 Data: <p &#196;             > 70 04 C4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001693F4AD8C0, 16 bytes long.
 Data: < &#192;&#194;             > 18 C0 C2 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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