Task 38628942

Name CDK2_A14_A11_r0_5-QUICO_ATM_OpenFF_CDK2-5-6-RND2121_0
Workunit 31578506
Created 24 Apr 2026, 23:31:53 UTC
Sent 24 Apr 2026, 23:32:04 UTC
Report deadline 29 Apr 2026, 23:32:04 UTC
Received 25 Apr 2026, 19:52:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 5 hours 57 min 42 sec
CPU time 5 hours 57 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 817.91 MB
Peak swap size 14.58 GB
Peak disk usage 3.50 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:05:52 (31424): wrapper (7.9.26016): starting
16:05:52 (31424): 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
16:05:54 (31424): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:05:54 (31424): 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_GPUGRID\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_GPUGRID\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
21:51:17 (31424): C:/Windows/system32/cmd.exe exited; CPU time 21462.437500
21:51:17 (31424): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 365556825 bytes.
Dumping objects ->
{3835304} normal block at 0x0000028011407C60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000002800F5A5320, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x000002800F5A5630, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835271} normal block at 0x000002800F5A59B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000002800F5A5710, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835229} normal block at 0x00000280114080E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000002800F5C9CC0, 180 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) : {3835215} normal block at 0x000002800F59DAF0, 8 bytes long.
 Data: <  &#182;     > 00 00 B6 0F 80 02 00 00 
{3834590} normal block at 0x000002800F5CA710, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002800F59DAA0, 8 bytes long.
 Data: <&#192;OF     > C0 4F 46 11 80 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002800F590E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002800F591DE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002800F5A5F30, 16 bytes long.
 Data: < rZ             > 18 72 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002800F5A6D90, 16 bytes long.
 Data: <&#240;qZ             > F0 71 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002800F59FCC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002800F5A63E0, 16 bytes long.
 Data: <&#200;qZ             > C8 71 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002800F5A6D40, 16 bytes long.
 Data: <&#160;qZ             > A0 71 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002800F5A6930, 16 bytes long.
 Data: <xqZ             > 78 71 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002800F5A6610, 16 bytes long.
 Data: <PqZ             > 50 71 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002800F5A58D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002800F5A62F0, 16 bytes long.
 Data: <x&#200;X             > 78 C8 58 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002800F5A03E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002800F5A6A20, 16 bytes long.
 Data: <P&#200;X             > 50 C8 58 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002800F5A62A0, 16 bytes long.
 Data: <(&#200;X             > 28 C8 58 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002800F5A6020, 16 bytes long.
 Data: < &#200;X             > 00 C8 58 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002800F5A6340, 16 bytes long.
 Data: <&#216;&#199;X             > D8 C7 58 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002800F5A6CF0, 16 bytes long.
 Data: <&#176;&#199;X             > B0 C7 58 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002800F5A6390, 16 bytes long.
 Data: < &#199;X             > 88 C7 58 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002800F5A0380, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000002800F5A6C00, 16 bytes long.
 Data: <`&#199;X             > 60 C7 58 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002800F58C760, 320 bytes long.
 Data: < lZ       Z     > 00 6C 5A 0F 80 02 00 00 80 03 5A 0F 80 02 00 00 
{274} normal block at 0x000002800F5A6570, 16 bytes long.
 Data: <0qZ             > 30 71 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002800F5A6520, 16 bytes long.
 Data: < qZ             > 08 71 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002800F59FDE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002800F5A64D0, 16 bytes long.
 Data: <&#224;pZ             > E0 70 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002800F59FC60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002800F5A6BB0, 16 bytes long.
 Data: <(pZ             > 28 70 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002800F5A6CA0, 16 bytes long.
 Data: < pZ             > 00 70 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002800F5A60C0, 16 bytes long.
 Data: <&#216;oZ             > D8 6F 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002800F5A6110, 16 bytes long.
 Data: <&#176;oZ             > B0 6F 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002800F5A6B60, 16 bytes long.
 Data: < oZ             > 88 6F 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002800F5A6160, 16 bytes long.
 Data: <`oZ             > 60 6F 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002800F5A6C50, 16 bytes long.
 Data: <&#224;TZ             > E0 54 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002800F5A54E0, 40 bytes long.
 Data: <PlZ     &#224; @     > 50 6C 5A 0F 80 02 00 00 E0 80 40 11 80 02 00 00 
{260} normal block at 0x000002800F5A65C0, 16 bytes long.
 Data: <@oZ             > 40 6F 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002800F5A6A70, 16 bytes long.
 Data: < oZ             > 18 6F 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002800F59FA80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002800F5A61B0, 16 bytes long.
 Data: <&#240;nZ             > F0 6E 5A 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002800F5A6EF0, 992 bytes long.
 Data: <&#176;aZ      &#250;Y     > B0 61 5A 0F 80 02 00 00 80 FA 59 0F 80 02 00 00 
{92} normal block at 0x000002800F5A0320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002800F59E090, 16 bytes long.
 Data: <&#240;&#240;X             > F0 F0 58 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002800F58F0F0, 40 bytes long.
 Data: < &#224;Y       Z     > 90 E0 59 0F 80 02 00 00 20 03 5A 0F 80 02 00 00 
{69} normal block at 0x000002800F59DF50, 16 bytes long.
 Data: < &#234;+A&#246;           > 80 EA 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002800F59E220, 16 bytes long.
 Data: <@&#233;+A&#246;           > 40 E9 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002800F59D870, 16 bytes long.
 Data: <&#248;W(A&#246;           > F8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002800F59DE60, 16 bytes long.
 Data: <&#216;W(A&#246;           > D8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002800F59E360, 16 bytes long.
 Data: <P (A&#246;           > 50 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002800F59E1D0, 16 bytes long.
 Data: <0 (A&#246;           > 30 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002800F59E040, 16 bytes long.
 Data: <&#224; (A&#246;           > E0 02 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002800F59DFF0, 16 bytes long.
 Data: <  (A&#246;           > 10 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002800F59D960, 16 bytes long.
 Data: <p (A&#246;           > 70 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002800F59DCD0, 16 bytes long.
 Data: < &#192;&A&#246;           > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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