Task 38639962

Name MCL1_RE_A33_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND8174_2
Workunit 31586652
Created 1 May 2026, 4:38:33 UTC
Sent 1 May 2026, 4:38:40 UTC
Report deadline 6 May 2026, 4:38:40 UTC
Received 1 May 2026, 22:36:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 3 hours 12 min 37 sec
CPU time 2 hours 46 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 528.60 MB
Peak swap size 9.59 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:12:38 (29044): wrapper (7.9.26016): starting
21:12:38 (29044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A02_0.pdb
QB_A33_A02_0.xml
QB_A33_A02.inpcrd
QB_A33_A02_input.yaml
QB_A33_A02.pdb
QB_A33_A02.prmtop
QB_A33_A02_sys.xml
run.bat
run.sh
21:12:40 (29044): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:12:40 (29044): 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\0\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\0\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
00:35:44 (29044): C:/Windows/system32/cmd.exe exited; CPU time 9971.921875
00:35:44 (29044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 139529945 bytes.
Dumping objects ->
{3835203} normal block at 0x000001E3A2835ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001E3A2835E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001E3A2835DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x000001E3A2835D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000001E3A2835D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x000001E3A45FB280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835115} normal block at 0x000001E3A282D4D0, 8 bytes long.
 Data: <  &#205;&#162;&#227;   > 00 00 CD A2 E3 01 00 00 
{3833963} normal block at 0x000001E3A282D430, 8 bytes long.
 Data: < &#214; &#162;&#227;   > 90 D6 81 A2 E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E3A2821200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E3A28222C0, 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 0x000001E3A28352B0, 16 bytes long.
 Data: <&#200;e&#131;&#162;&#227;           > C8 65 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E3A2835120, 16 bytes long.
 Data: <&#160;e&#131;&#162;&#227;           > A0 65 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E3A2830F10, 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 0x000001E3A28353F0, 16 bytes long.
 Data: <xe&#131;&#162;&#227;           > 78 65 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E3A2835080, 16 bytes long.
 Data: <Pe&#131;&#162;&#227;           > 50 65 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E3A2834950, 16 bytes long.
 Data: <(e&#131;&#162;&#227;           > 28 65 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E3A2835030, 16 bytes long.
 Data: < e&#131;&#162;&#227;           > 00 65 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E3A2835F40, 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 0x000001E3A2835530, 16 bytes long.
 Data: <&#232;(&#130;&#162;&#227;           > E8 28 82 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E3A28313F0, 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 0x000001E3A28348B0, 16 bytes long.
 Data: <&#192;(&#130;&#162;&#227;           > C0 28 82 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E3A2834EF0, 16 bytes long.
 Data: < (&#130;&#162;&#227;           > 98 28 82 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E3A2835580, 16 bytes long.
 Data: <p(&#130;&#162;&#227;           > 70 28 82 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E3A2835170, 16 bytes long.
 Data: <H(&#130;&#162;&#227;           > 48 28 82 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E3A28353A0, 16 bytes long.
 Data: < (&#130;&#162;&#227;           > 20 28 82 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E3A2834A40, 16 bytes long.
 Data: <&#248;'&#130;&#162;&#227;           > F8 27 82 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E3A2830EB0, 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 0x000001E3A2834810, 16 bytes long.
 Data: <&#208;'&#130;&#162;&#227;           > D0 27 82 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E3A28227D0, 320 bytes long.
 Data: < H&#131;&#162;&#227;   &#176; &#131;&#162;&#227;   > 10 48 83 A2 E3 01 00 00 B0 0E 83 A2 E3 01 00 00 
{277} normal block at 0x000001E3A2835210, 16 bytes long.
 Data: <&#224;d&#131;&#162;&#227;           > E0 64 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E3A2834DB0, 16 bytes long.
 Data: <&#184;d&#131;&#162;&#227;           > B8 64 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E3A2830C70, 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 0x000001E3A2834900, 16 bytes long.
 Data: < d&#131;&#162;&#227;           > 90 64 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E3A2831390, 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 0x000001E3A2834B80, 16 bytes long.
 Data: <&#216;c&#131;&#162;&#227;           > D8 63 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E3A2834F90, 16 bytes long.
 Data: <&#176;c&#131;&#162;&#227;           > B0 63 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E3A28354E0, 16 bytes long.
 Data: < c&#131;&#162;&#227;           > 88 63 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E3A28347C0, 16 bytes long.
 Data: <`c&#131;&#162;&#227;           > 60 63 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E3A2835440, 16 bytes long.
 Data: <8c&#131;&#162;&#227;           > 38 63 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E3A2834BD0, 16 bytes long.
 Data: < c&#131;&#162;&#227;           > 10 63 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E3A2834C70, 16 bytes long.
 Data: < `&#131;&#162;&#227;           > 90 60 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E3A2836090, 40 bytes long.
 Data: <pL&#131;&#162;&#227;    &#178;_&#164;&#227;   > 70 4C 83 A2 E3 01 00 00 80 B2 5F A4 E3 01 00 00 
{263} normal block at 0x000001E3A2834860, 16 bytes long.
 Data: <&#240;b&#131;&#162;&#227;           > F0 62 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E3A2834CC0, 16 bytes long.
 Data: <&#200;b&#131;&#162;&#227;           > C8 62 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E3A28312D0, 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 0x000001E3A2835260, 16 bytes long.
 Data: <&#160;b&#131;&#162;&#227;           > A0 62 83 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E3A28362A0, 992 bytes long.
 Data: <`R&#131;&#162;&#227;   &#208; &#131;&#162;&#227;   > 60 52 83 A2 E3 01 00 00 D0 12 83 A2 E3 01 00 00 
{95} normal block at 0x000001E3A28311B0, 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 0x000001E3A282DC50, 16 bytes long.
 Data: <&#208;&#237; &#162;&#227;           > D0 ED 81 A2 E3 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E3A281EDD0, 40 bytes long.
 Data: <P&#220;&#130;&#162;&#227;   &#176; &#131;&#162;&#227;   > 50 DC 82 A2 E3 01 00 00 B0 11 83 A2 E3 01 00 00 
{72} normal block at 0x000001E3A282D7F0, 16 bytes long.
 Data: < &#234;&#159;Y&#246;           > 80 EA 9F 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E3A282DA70, 16 bytes long.
 Data: <@&#233;&#159;Y&#246;           > 40 E9 9F 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E3A282D930, 16 bytes long.
 Data: <&#248;W&#156;Y&#246;           > F8 57 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E3A282DCF0, 16 bytes long.
 Data: <&#216;W&#156;Y&#246;           > D8 57 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E3A282D2A0, 16 bytes long.
 Data: <P &#156;Y&#246;           > 50 04 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E3A282DB60, 16 bytes long.
 Data: <0 &#156;Y&#246;           > 30 04 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E3A282DB10, 16 bytes long.
 Data: <&#224; &#156;Y&#246;           > E0 02 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E3A282D340, 16 bytes long.
 Data: <  &#156;Y&#246;           > 10 04 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E3A282D390, 16 bytes long.
 Data: <p &#156;Y&#246;           > 70 04 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E3A282D3E0, 16 bytes long.
 Data: < &#192;&#154;Y&#246;           > 18 C0 9A 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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