Task 38599703

Name MCL1_A09_A40_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND1545_0
Workunit 31554564
Created 8 Apr 2026, 20:19:19 UTC
Sent 8 Apr 2026, 20:19:32 UTC
Report deadline 13 Apr 2026, 20:19:32 UTC
Received 9 Apr 2026, 1:54:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 2 hours 4 min 51 sec
CPU time 2 hours 4 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,921.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 518.29 MB
Peak swap size 12.65 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:52:12 (11696): wrapper (7.9.26016): starting
18:52:12 (11696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A40_0.pdb
QB_A09_A40_0.xml
QB_A09_A40.inpcrd
QB_A09_A40_input.yaml
QB_A09_A40.pdb
QB_A09_A40.prmtop
QB_A09_A40_sys.xml
run.bat
run.sh
18:52:13 (11696): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:52:13 (11696): 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\33\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\33\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
20:53:54 (11696): C:/Windows/system32/cmd.exe exited; CPU time 7491.812500
20:53:54 (11696): 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: 159580939 bytes.
Dumping objects ->
{3835538} normal block at 0x0000011CFD606B20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x0000011CFD606AB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x0000011CFD6067A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x0000011CFD6068F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x0000011CFD606730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x0000011CFF3895E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x0000011CFF39FEE0, 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) : {3835449} normal block at 0x0000011CFD5FF060, 8 bytes long.
 Data: <  '&#255;    > 00 00 27 FF 1C 01 00 00 
{3834671} normal block at 0x0000011CFF39FF90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x0000011CFD5FEB60, 8 bytes long.
 Data: <&#160;ZA&#255;    > A0 5A 41 FF 1C 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000011CFD5F2940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000011CFD5F3BB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000011CFD607760, 16 bytes long.
 Data: <(&#130;`&#253;            > 28 82 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000011CFD607A80, 16 bytes long.
 Data: < &#130;`&#253;            > 00 82 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000011CFD602290, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000011CFD606F40, 16 bytes long.
 Data: <&#216; `&#253;            > D8 81 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000011CFD607210, 16 bytes long.
 Data: <&#176; `&#253;            > B0 81 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000011CFD607120, 16 bytes long.
 Data: <  `&#253;            > 88 81 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000011CFD6078A0, 16 bytes long.
 Data: <` `&#253;            > 60 81 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000011CFD606E30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000011CFD607D00, 16 bytes long.
 Data: <  _&#253;            > 88 17 5F FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000011CFD602590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000011CFD607E40, 16 bytes long.
 Data: <` _&#253;            > 60 17 5F FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000011CFD607C60, 16 bytes long.
 Data: <8 _&#253;            > 38 17 5F FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000011CFD606F90, 16 bytes long.
 Data: <  _&#253;            > 10 17 5F FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000011CFD606FE0, 16 bytes long.
 Data: <&#232; _&#253;            > E8 16 5F FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000011CFD6079E0, 16 bytes long.
 Data: <&#192; _&#253;            > C0 16 5F FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000011CFD607080, 16 bytes long.
 Data: <  _&#253;            > 98 16 5F FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000011CFD602470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000011CFD6073F0, 16 bytes long.
 Data: <p _&#253;            > 70 16 5F FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000011CFD5F1670, 320 bytes long.
 Data: <&#240;s`&#253;    p$`&#253;    > F0 73 60 FD 1C 01 00 00 70 24 60 FD 1C 01 00 00 
{267} normal block at 0x0000011CFD607DF0, 16 bytes long.
 Data: <@ `&#253;            > 40 81 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000011CFD607350, 16 bytes long.
 Data: <  `&#253;            > 18 81 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000011CFD602A10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000011CFD6071C0, 16 bytes long.
 Data: <&#240; `&#253;            > F0 80 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000011CFD602830, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000011CFD6075D0, 16 bytes long.
 Data: <8 `&#253;            > 38 80 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000011CFD607300, 16 bytes long.
 Data: <  `&#253;            > 10 80 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000011CFD607BC0, 16 bytes long.
 Data: <&#232; `&#253;            > E8 7F 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000011CFD607C10, 16 bytes long.
 Data: <&#192; `&#253;            > C0 7F 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000011CFD607CB0, 16 bytes long.
 Data: <  `&#253;            > 98 7F 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000011CFD6077B0, 16 bytes long.
 Data: <p `&#253;            > 70 7F 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000011CFD607440, 16 bytes long.
 Data: <@j`&#253;            > 40 6A 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000011CFD606A40, 40 bytes long.
 Data: <@t`&#253;    &#224;&#149;8&#255;    > 40 74 60 FD 1C 01 00 00 E0 95 38 FF 1C 01 00 00 
{253} normal block at 0x0000011CFD6073A0, 16 bytes long.
 Data: <P `&#253;            > 50 7F 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000011CFD607A30, 16 bytes long.
 Data: <( `&#253;            > 28 7F 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000011CFD602410, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000011CFD6072B0, 16 bytes long.
 Data: <  `&#253;            > 00 7F 60 FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000011CFD607F00, 992 bytes long.
 Data: <&#176;r`&#253;     $`&#253;    > B0 72 60 FD 1C 01 00 00 10 24 60 FD 1C 01 00 00 
{85} normal block at 0x0000011CFD6027D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000011CFD5FE9D0, 16 bytes long.
 Data: < &#199;^&#253;            > 00 C7 5E FD 1C 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000011CFD5EC700, 40 bytes long.
 Data: <&#208;&#233;_&#253;    &#208;'`&#253;    > D0 E9 5F FD 1C 01 00 00 D0 27 60 FD 1C 01 00 00 
{62} normal block at 0x0000011CFD5FEED0, 16 bytes long.
 Data: < &#234;&#132; &#246;           > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000011CFD5FECA0, 16 bytes long.
 Data: <@&#233;&#132; &#246;           > 40 E9 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000011CFD5FF790, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000011CFD5FEE80, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000011CFD5FEB10, 16 bytes long.
 Data: <P   &#246;           > 50 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000011CFD5FF740, 16 bytes long.
 Data: <0   &#246;           > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000011CFD5FF920, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000011CFD5FF4C0, 16 bytes long.
 Data: <    &#246;           > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000011CFD5FEF70, 16 bytes long.
 Data: <p   &#246;           > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000011CFD5FEBB0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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