Task 38625806

Name MCL1_A35_A06_r0_3-QUICO_ATM_OpenFF_MCL1-2-6-RND6762_1
Workunit 31571097
Created 24 Apr 2026, 1:46:12 UTC
Sent 24 Apr 2026, 1:46:16 UTC
Report deadline 29 Apr 2026, 1:46:16 UTC
Received 24 Apr 2026, 10:16:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 3 hours 36 min 35 sec
CPU time 3 hours 0 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.61 MB
Peak swap size 6.91 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:40:30 (18712): wrapper (7.9.26016): starting
23:40:30 (18712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A06_0.pdb
QB_A35_A06_0.xml
QB_A35_A06.inpcrd
QB_A35_A06_input.yaml
QB_A35_A06.pdb
QB_A35_A06.prmtop
QB_A35_A06_sys.xml
run.bat
run.sh
23:40:31 (18712): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:40:31 (18712): 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
03:16:12 (18712): C:/Windows/system32/cmd.exe exited; CPU time 10819.000000
03:16:12 (18712): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 191618573 bytes.
Dumping objects ->
{3835649} normal block at 0x000002261C978B30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x000002261AC95030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x000002261AC94F50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x000002261AC94FC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x000002261AC94EE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x000002261C987180, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x000002261ACB9AB0, 155 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) : {3835560} normal block at 0x000002261AC8D970, 8 bytes long.
 Data: <  &#198; &   > 00 00 C6 1A 26 02 00 00 
{3834734} normal block at 0x000002261ACBA1B0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002261AC8D510, 8 bytes long.
 Data: <P&#234;&#137; &   > 50 EA 89 1C 26 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002261AC81860, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002261AC81E10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002261AC96810, 16 bytes long.
 Data: <&#168;k&#201; &           > A8 6B C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002261AC95C30, 16 bytes long.
 Data: < k&#201; &           > 80 6B C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002261AC8FA60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002261AC96720, 16 bytes long.
 Data: <Xk&#201; &           > 58 6B C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002261AC95AA0, 16 bytes long.
 Data: <0k&#201; &           > 30 6B C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002261AC96040, 16 bytes long.
 Data: < k&#201; &           > 08 6B C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002261AC96130, 16 bytes long.
 Data: <&#224;j&#201; &           > E0 6A C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002261AC94AF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002261AC95A50, 16 bytes long.
 Data: < &#244;&#199; &           > 88 F4 C7 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002261AC8F580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002261AC95F50, 16 bytes long.
 Data: <`&#244;&#199; &           > 60 F4 C7 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002261AC96770, 16 bytes long.
 Data: <8&#244;&#199; &           > 38 F4 C7 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002261AC96310, 16 bytes long.
 Data: < &#244;&#199; &           > 10 F4 C7 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002261AC96630, 16 bytes long.
 Data: <&#232;&#243;&#199; &           > E8 F3 C7 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002261AC95E60, 16 bytes long.
 Data: <&#192;&#243;&#199; &           > C0 F3 C7 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002261AC95D70, 16 bytes long.
 Data: < &#243;&#199; &           > 98 F3 C7 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002261AC8F820, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002261AC95D20, 16 bytes long.
 Data: <p&#243;&#199; &           > 70 F3 C7 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002261AC7F370, 320 bytes long.
 Data: < ]&#201; &    &#248;&#200; &   > 20 5D C9 1A 26 02 00 00 20 F8 C8 1A 26 02 00 00 
{277} normal block at 0x000002261AC962C0, 16 bytes long.
 Data: <&#192;j&#201; &           > C0 6A C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002261AC95F00, 16 bytes long.
 Data: < j&#201; &           > 98 6A C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002261AC8FE80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002261AC95E10, 16 bytes long.
 Data: <pj&#201; &           > 70 6A C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002261AC8FE20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002261AC96680, 16 bytes long.
 Data: <&#184;i&#201; &           > B8 69 C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002261AC961D0, 16 bytes long.
 Data: < i&#201; &           > 90 69 C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002261AC959B0, 16 bytes long.
 Data: <hi&#201; &           > 68 69 C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002261AC95FF0, 16 bytes long.
 Data: <@i&#201; &           > 40 69 C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002261AC96360, 16 bytes long.
 Data: < i&#201; &           > 18 69 C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002261AC95FA0, 16 bytes long.
 Data: <&#240;h&#201; &           > F0 68 C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002261AC95B40, 16 bytes long.
 Data: < J&#201; &           > 80 4A C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002261AC94A80, 40 bytes long.
 Data: <@[&#201; &    q  &   > 40 5B C9 1A 26 02 00 00 80 71 98 1C 26 02 00 00 
{263} normal block at 0x000002261AC96400, 16 bytes long.
 Data: <&#208;h&#201; &           > D0 68 C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002261AC967C0, 16 bytes long.
 Data: <&#168;h&#201; &           > A8 68 C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002261AC8FC40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002261AC95EB0, 16 bytes long.
 Data: < h&#201; &           > 80 68 C9 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002261AC96880, 992 bytes long.
 Data: <&#176;^&#201; &   @&#252;&#200; &   > B0 5E C9 1A 26 02 00 00 40 FC C8 1A 26 02 00 00 
{95} normal block at 0x000002261AC90300, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002261AC8DA60, 16 bytes long.
 Data: <&#160;&#230;&#199; &           > A0 E6 C7 1A 26 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002261AC7E6A0, 40 bytes long.
 Data: <`&#218;&#200; &     &#201; &   > 60 DA C8 1A 26 02 00 00 00 03 C9 1A 26 02 00 00 
{72} normal block at 0x000002261AC8DD80, 16 bytes long.
 Data: < &#234;{&#229;&#246;           > 80 EA 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002261AC8D920, 16 bytes long.
 Data: <@&#233;{&#229;&#246;           > 40 E9 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002261AC8D380, 16 bytes long.
 Data: <&#248;Wx&#229;&#246;           > F8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002261AC8D830, 16 bytes long.
 Data: <&#216;Wx&#229;&#246;           > D8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002261AC8D7E0, 16 bytes long.
 Data: <P x&#229;&#246;           > 50 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002261AC8DFB0, 16 bytes long.
 Data: <0 x&#229;&#246;           > 30 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002261AC8DE70, 16 bytes long.
 Data: <&#224; x&#229;&#246;           > E0 02 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002261AC8DB00, 16 bytes long.
 Data: <  x&#229;&#246;           > 10 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002261AC8DD30, 16 bytes long.
 Data: <p x&#229;&#246;           > 70 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002261AC8D330, 16 bytes long.
 Data: < &#192;v&#229;&#246;           > 18 C0 76 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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