Task 38611347

Name CDK2_A14_A11_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND1339_1
Workunit 31561999
Created 15 Apr 2026, 18:42:46 UTC
Sent 15 Apr 2026, 18:42:50 UTC
Report deadline 20 Apr 2026, 18:42:50 UTC
Received 16 Apr 2026, 10:36:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 14 hours 54 min 20 sec
CPU time 14 hours 54 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,215.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 815.91 MB
Peak swap size 13.02 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:16:15 (12292): wrapper (7.9.26016): starting
12:16:15 (12292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A11_0.pdb
QB_A14_A11_0.xml
QB_A14_A11.inpcrd
QB_A14_A11_input.yaml
QB_A14_A11.pdb
QB_A14_A11.prmtop
QB_A14_A11_sys.xml
run.bat
run.sh
12:16:23 (12292): Library/usr/bin/tar.exe exited; CPU time 0.062500
12:16:23 (12292): 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\1\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\1\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
03:35:22 (12292): C:/Windows/system32/cmd.exe exited; CPU time 53660.671875
03:35:22 (12292): 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: 679784757 bytes.
Dumping objects ->
{3835228} normal block at 0x0000027FBCC987A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000027FBCC98730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000027FBCC98650, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x0000027FBCC985E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000027FBCC989D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x0000027FBE9CDE90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x0000027FBE9E2430, 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) : {3835139} normal block at 0x0000027FBCC8E130, 8 bytes long.
 Data: <   &#189;    > 00 00 05 BD 7F 02 00 00 
{3834536} normal block at 0x0000027FBE9E22D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000027FBCC8D960, 8 bytes long.
 Data: <&#224; &#200;&#188;    > E0 19 C8 BC 7F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000027FBCC862A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027FBCC84750, 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 0x0000027FBCC99A70, 16 bytes long.
 Data: <&#216;&#160;&#201;&#188;            > D8 A0 C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027FBCC98E40, 16 bytes long.
 Data: <&#176;&#160;&#201;&#188;            > B0 A0 C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027FBCC943B0, 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 0x0000027FBCC99A20, 16 bytes long.
 Data: < &#160;&#201;&#188;            > 88 A0 C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027FBCC98DF0, 16 bytes long.
 Data: <`&#160;&#201;&#188;            > 60 A0 C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027FBCC999D0, 16 bytes long.
 Data: <8&#160;&#201;&#188;            > 38 A0 C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027FBCC99CA0, 16 bytes long.
 Data: < &#160;&#201;&#188;            > 10 A0 C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027FBCC988F0, 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 0x0000027FBCC998E0, 16 bytes long.
 Data: < &#231;&#199;&#188;            > 08 E7 C7 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027FBCC94530, 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 0x0000027FBCC99890, 16 bytes long.
 Data: <&#224;&#230;&#199;&#188;            > E0 E6 C7 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027FBCC99C00, 16 bytes long.
 Data: <&#184;&#230;&#199;&#188;            > B8 E6 C7 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027FBCC99BB0, 16 bytes long.
 Data: < &#230;&#199;&#188;            > 90 E6 C7 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027FBCC99840, 16 bytes long.
 Data: <h&#230;&#199;&#188;            > 68 E6 C7 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027FBCC99480, 16 bytes long.
 Data: <@&#230;&#199;&#188;            > 40 E6 C7 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027FBCC997A0, 16 bytes long.
 Data: < &#230;&#199;&#188;            > 18 E6 C7 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027FBCC94FB0, 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 0x0000027FBCC99D40, 16 bytes long.
 Data: <&#240;&#229;&#199;&#188;            > F0 E5 C7 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027FBCC7E5F0, 320 bytes long.
 Data: <@ &#201;&#188;    &#176;O&#201;&#188;    > 40 9D C9 BC 7F 02 00 00 B0 4F C9 BC 7F 02 00 00 
{273} normal block at 0x0000027FBCC99930, 16 bytes long.
 Data: <&#240;&#159;&#201;&#188;            > F0 9F C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027FBCC991B0, 16 bytes long.
 Data: <&#200;&#159;&#201;&#188;            > C8 9F C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027FBCC94710, 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 0x0000027FBCC99660, 16 bytes long.
 Data: <&#160;&#159;&#201;&#188;            > A0 9F C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027FBCC94950, 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 0x0000027FBCC99C50, 16 bytes long.
 Data: <&#232;&#158;&#201;&#188;            > E8 9E C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027FBCC99430, 16 bytes long.
 Data: <&#192;&#158;&#201;&#188;            > C0 9E C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027FBCC99B60, 16 bytes long.
 Data: < &#158;&#201;&#188;            > 98 9E C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027FBCC997F0, 16 bytes long.
 Data: <p&#158;&#201;&#188;            > 70 9E C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027FBCC99340, 16 bytes long.
 Data: <H&#158;&#201;&#188;            > 48 9E C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027FBCC99390, 16 bytes long.
 Data: < &#158;&#201;&#188;            > 20 9E C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027FBCC99610, 16 bytes long.
 Data: <  &#201;&#188;            > 80 88 C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027FBCC98880, 40 bytes long.
 Data: < &#150;&#201;&#188;     &#222;&#156;&#190;    > 10 96 C9 BC 7F 02 00 00 90 DE 9C BE 7F 02 00 00 
{259} normal block at 0x0000027FBCC99980, 16 bytes long.
 Data: < &#158;&#201;&#188;            > 00 9E C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027FBCC99700, 16 bytes long.
 Data: <&#216; &#201;&#188;            > D8 9D C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027FBCC94F50, 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 0x0000027FBCC995C0, 16 bytes long.
 Data: <&#176; &#201;&#188;            > B0 9D C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027FBCC99DB0, 992 bytes long.
 Data: <&#192;&#149;&#201;&#188;    PO&#201;&#188;    > C0 95 C9 BC 7F 02 00 00 50 4F C9 BC 7F 02 00 00 
{91} normal block at 0x0000027FBCC947D0, 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 0x0000027FBCC8DC80, 16 bytes long.
 Data: < &#132;&#201;&#188;            > 90 84 C9 BC 7F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000027FBCC98490, 40 bytes long.
 Data: < &#220;&#200;&#188;    &#208;G&#201;&#188;    > 80 DC C8 BC 7F 02 00 00 D0 47 C9 BC 7F 02 00 00 
{68} normal block at 0x0000027FBCC8DDC0, 16 bytes long.
 Data: < &#234;4&#200;&#246;           > 80 EA 34 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027FBCC8DFF0, 16 bytes long.
 Data: <@&#233;4&#200;&#246;           > 40 E9 34 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027FBCC8D730, 16 bytes long.
 Data: <&#248;W1&#200;&#246;           > F8 57 31 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027FBCC8D870, 16 bytes long.
 Data: <&#216;W1&#200;&#246;           > D8 57 31 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027FBCC8D3C0, 16 bytes long.
 Data: <P 1&#200;&#246;           > 50 04 31 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027FBCC8E220, 16 bytes long.
 Data: <0 1&#200;&#246;           > 30 04 31 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027FBCC8D8C0, 16 bytes long.
 Data: <&#224; 1&#200;&#246;           > E0 02 31 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027FBCC8D5A0, 16 bytes long.
 Data: <  1&#200;&#246;           > 10 04 31 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027FBCC8D6E0, 16 bytes long.
 Data: <p 1&#200;&#246;           > 70 04 31 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027FBCC8D910, 16 bytes long.
 Data: < &#192;/&#200;&#246;           > 18 C0 2F C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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