Task 38639425

Name MCL1_RE_A13_A27_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND1126_0
Workunit 31586993
Created 30 Apr 2026, 19:15:13 UTC
Sent 30 Apr 2026, 19:15:15 UTC
Report deadline 5 May 2026, 19:15:15 UTC
Received 1 May 2026, 4:04:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 1 hours 57 min 10 sec
CPU time 1 hours 34 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.18 MB
Peak swap size 8.13 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:07:53 (25528): wrapper (7.9.26016): starting
04:07:53 (25528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A27_0.pdb
QB_A13_A27_0.xml
QB_A13_A27.inpcrd
QB_A13_A27_input.yaml
QB_A13_A27.pdb
QB_A13_A27.prmtop
QB_A13_A27_sys.xml
run.bat
run.sh
04:07:54 (25528): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:07:54 (25528): 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
06:04:26 (25528): C:/Windows/system32/cmd.exe exited; CPU time 5669.875000
06:04:26 (25528): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 103635703 bytes.
Dumping objects ->
{3835298} normal block at 0x00000207709996B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002076EBC5400, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000002076EBC5390, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000002076EBC52B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002076EBC5240, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x00000207709A6B00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000020770998510, 235 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) : {3835209} normal block at 0x000002076EBBD820, 8 bytes long.
 Data: <   o    > 00 00 16 6F 07 02 00 00 
{3834587} normal block at 0x00000207708BED70, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002076EBBD8C0, 8 bytes long.
 Data: < &#217;&#186;n    > 20 D9 BA 6E 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002076EBB0C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002076EBB2470, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002076EBC60E0, 16 bytes long.
 Data: <(n&#188;n            > 28 6E BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002076EBC5FF0, 16 bytes long.
 Data: < n&#188;n            > 00 6E BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002076EBC1A80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002076EBC5FA0, 16 bytes long.
 Data: <&#216;m&#188;n            > D8 6D BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002076EBC6A40, 16 bytes long.
 Data: <&#176;m&#188;n            > B0 6D BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002076EBC5F00, 16 bytes long.
 Data: < m&#188;n            > 88 6D BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002076EBC6090, 16 bytes long.
 Data: <`m&#188;n            > 60 6D BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002076EBC4F30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002076EBC66D0, 16 bytes long.
 Data: <&#184;&#244;&#186;n            > B8 F4 BA 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002076EBC1AE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002076EBC6770, 16 bytes long.
 Data: < &#244;&#186;n            > 90 F4 BA 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002076EBC6900, 16 bytes long.
 Data: <h&#244;&#186;n            > 68 F4 BA 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002076EBC5DC0, 16 bytes long.
 Data: <@&#244;&#186;n            > 40 F4 BA 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002076EBC5D70, 16 bytes long.
 Data: < &#244;&#186;n            > 18 F4 BA 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002076EBC64F0, 16 bytes long.
 Data: <&#240;&#243;&#186;n            > F0 F3 BA 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002076EBC68B0, 16 bytes long.
 Data: <&#200;&#243;&#186;n            > C8 F3 BA 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002076EBC14E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002076EBC6270, 16 bytes long.
 Data: <&#160;&#243;&#186;n            > A0 F3 BA 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002076EBAF3A0, 320 bytes long.
 Data: <pb&#188;n    &#224; &#188;n    > 70 62 BC 6E 07 02 00 00 E0 14 BC 6E 07 02 00 00 
{275} normal block at 0x000002076EBC5C80, 16 bytes long.
 Data: <@m&#188;n            > 40 6D BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002076EBC64A0, 16 bytes long.
 Data: < m&#188;n            > 18 6D BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002076EBC1EA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002076EBC6860, 16 bytes long.
 Data: <&#240;l&#188;n            > F0 6C BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002076EBC13C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002076EBC5EB0, 16 bytes long.
 Data: <8l&#188;n            > 38 6C BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002076EBC6130, 16 bytes long.
 Data: < l&#188;n            > 10 6C BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002076EBC5CD0, 16 bytes long.
 Data: <&#232;k&#188;n            > E8 6B BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002076EBC5E10, 16 bytes long.
 Data: <&#192;k&#188;n            > C0 6B BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002076EBC5D20, 16 bytes long.
 Data: < k&#188;n            > 98 6B BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002076EBC6810, 16 bytes long.
 Data: <pk&#188;n            > 70 6B BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002076EBC6310, 16 bytes long.
 Data: < P&#188;n            > 10 50 BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002076EBC5010, 40 bytes long.
 Data: < c&#188;n     k&#154;p    > 10 63 BC 6E 07 02 00 00 00 6B 9A 70 07 02 00 00 
{261} normal block at 0x000002076EBC6590, 16 bytes long.
 Data: <Pk&#188;n            > 50 6B BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002076EBC5F50, 16 bytes long.
 Data: <(k&#188;n            > 28 6B BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002076EBC19C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002076EBC6040, 16 bytes long.
 Data: < k&#188;n            > 00 6B BC 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002076EBC6B00, 992 bytes long.
 Data: <@`&#188;n    &#192; &#188;n    > 40 60 BC 6E 07 02 00 00 C0 19 BC 6E 07 02 00 00 
{93} normal block at 0x000002076EBC1060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002076EBBDCD0, 16 bytes long.
 Data: <&#192;&#240;&#186;n            > C0 F0 BA 6E 07 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002076EBAF0C0, 40 bytes long.
 Data: <&#208;&#220;&#187;n    ` &#188;n    > D0 DC BB 6E 07 02 00 00 60 10 BC 6E 07 02 00 00 
{70} normal block at 0x000002076EBBD9B0, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002076EBBE270, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002076EBBDC80, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002076EBBD870, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002076EBBDE10, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002076EBBD910, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002076EBBE0E0, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002076EBBD640, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002076EBBD3C0, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002076EBBD7D0, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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