Task 38627986

Name cdk8_A20_A26_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND9014_3
Workunit 31577565
Created 24 Apr 2026, 14:55:13 UTC
Sent 24 Apr 2026, 14:55:47 UTC
Report deadline 29 Apr 2026, 14:55:47 UTC
Received 25 Apr 2026, 0:43:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 3 hours 50 min 40 sec
CPU time 3 hours 49 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 975.26 MB
Peak swap size 7.38 GB
Peak disk usage 3.75 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:52:30 (28928): wrapper (7.9.26016): starting
22:52:30 (28928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A26_0.pdb
QB_A20_A26_0.xml
QB_A20_A26.inpcrd
QB_A20_A26_input.yaml
QB_A20_A26.pdb
QB_A20_A26.prmtop
QB_A20_A26_sys.xml
run.bat
run.sh
22:52:31 (28928): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:52:31 (28928): 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\3\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\3\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
02:42:38 (28928): C:/Windows/system32/cmd.exe exited; CPU time 13767.234375
02:42:38 (28928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 225237161 bytes.
Dumping objects ->
{3835225} normal block at 0x0000023357B9F380, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000023357B9E900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000023355E56D60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x0000023355E56CF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000023355E56A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x0000023357BE7300, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x0000023355EAECC0, 141 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) : {3835136} normal block at 0x0000023355E4DDD0, 8 bytes long.
 Data: <  7V3   > 00 00 37 56 33 02 00 00 
{3834539} normal block at 0x0000023355EAED90, 141 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 0x0000023355E4D790, 8 bytes long.
 Data: < &#235;&#242;U3   > 80 EB F2 55 33 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023355E41340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023355E42630, 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 0x0000023355E57260, 16 bytes long.
 Data: <H&#133;&#229;U3           > 48 85 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023355E57AD0, 16 bytes long.
 Data: < &#133;&#229;U3           > 20 85 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023355E51360, 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 0x0000023355E576C0, 16 bytes long.
 Data: <&#248;&#132;&#229;U3           > F8 84 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023355E57E40, 16 bytes long.
 Data: <&#208;&#132;&#229;U3           > D0 84 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023355E57580, 16 bytes long.
 Data: <&#168;&#132;&#229;U3           > A8 84 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023355E57A80, 16 bytes long.
 Data: < &#132;&#229;U3           > 80 84 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023355E57000, 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 0x0000023355E57DF0, 16 bytes long.
 Data: <X&#199;&#227;U3           > 58 C7 E3 55 33 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023355E511E0, 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 0x0000023355E57F80, 16 bytes long.
 Data: <0&#199;&#227;U3           > 30 C7 E3 55 33 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023355E58020, 16 bytes long.
 Data: < &#199;&#227;U3           > 08 C7 E3 55 33 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023355E58160, 16 bytes long.
 Data: <&#224;&#198;&#227;U3           > E0 C6 E3 55 33 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023355E57620, 16 bytes long.
 Data: <&#184;&#198;&#227;U3           > B8 C6 E3 55 33 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023355E57670, 16 bytes long.
 Data: < &#198;&#227;U3           > 90 C6 E3 55 33 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023355E57A30, 16 bytes long.
 Data: <h&#198;&#227;U3           > 68 C6 E3 55 33 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023355E51480, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000023355E57530, 16 bytes long.
 Data: <@&#198;&#227;U3           > 40 C6 E3 55 33 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023355E3C640, 320 bytes long.
 Data: <0u&#229;U3     &#229;U3   > 30 75 E5 55 33 02 00 00 80 14 E5 55 33 02 00 00 
{274} normal block at 0x0000023355E57D50, 16 bytes long.
 Data: <`&#132;&#229;U3           > 60 84 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023355E574E0, 16 bytes long.
 Data: <8&#132;&#229;U3           > 38 84 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023355E50B80, 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 0x0000023355E57440, 16 bytes long.
 Data: < &#132;&#229;U3           > 10 84 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023355E50EE0, 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 0x0000023355E57DA0, 16 bytes long.
 Data: <X&#131;&#229;U3           > 58 83 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023355E57E90, 16 bytes long.
 Data: <0&#131;&#229;U3           > 30 83 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023355E579E0, 16 bytes long.
 Data: < &#131;&#229;U3           > 08 83 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023355E57BC0, 16 bytes long.
 Data: <&#224;&#130;&#229;U3           > E0 82 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023355E578A0, 16 bytes long.
 Data: <&#184;&#130;&#229;U3           > B8 82 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023355E581B0, 16 bytes long.
 Data: < &#130;&#229;U3           > 90 82 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023355E578F0, 16 bytes long.
 Data: <&#176;n&#229;U3           > B0 6E E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023355E56EB0, 40 bytes long.
 Data: <&#240;x&#229;U3    s&#190;W3   > F0 78 E5 55 33 02 00 00 00 73 BE 57 33 02 00 00 
{260} normal block at 0x0000023355E57490, 16 bytes long.
 Data: <p&#130;&#229;U3           > 70 82 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023355E57990, 16 bytes long.
 Data: <H&#130;&#229;U3           > 48 82 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023355E510C0, 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 0x0000023355E575D0, 16 bytes long.
 Data: < &#130;&#229;U3           > 20 82 E5 55 33 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023355E58220, 992 bytes long.
 Data: <&#208;u&#229;U3   &#192; &#229;U3   > D0 75 E5 55 33 02 00 00 C0 10 E5 55 33 02 00 00 
{92} normal block at 0x0000023355E50A00, 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 0x0000023355E4D0B0, 16 bytes long.
 Data: <p &#228;U3           > 70 04 E4 55 33 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023355E40470, 40 bytes long.
 Data: <&#176;&#208;&#228;U3     &#229;U3   > B0 D0 E4 55 33 02 00 00 00 0A E5 55 33 02 00 00 
{69} normal block at 0x0000023355E4DC90, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023355E4D2E0, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023355E4D830, 16 bytes long.
 Data: <&#248;W &#224;&#246;           > F8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023355E4DC40, 16 bytes long.
 Data: <&#216;W &#224;&#246;           > D8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023355E4DBF0, 16 bytes long.
 Data: <P  &#224;&#246;           > 50 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023355E4DBA0, 16 bytes long.
 Data: <0  &#224;&#246;           > 30 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023355E4DD30, 16 bytes long.
 Data: <&#224;  &#224;&#246;           > E0 02 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023355E4CFC0, 16 bytes long.
 Data: <   &#224;&#246;           > 10 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023355E4DD80, 16 bytes long.
 Data: <p  &#224;&#246;           > 70 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023355E4CF70, 16 bytes long.
 Data: < &#192;&#139;&#224;&#246;           > 18 C0 8B E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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