Task 38609381

Name MCL1_A41_A16_r0_1-QUICO_ATM_OpenFF_MCL1-2-6-RND5317_1
Workunit 31562398
Created 14 Apr 2026, 23:20:58 UTC
Sent 14 Apr 2026, 23:21:14 UTC
Report deadline 19 Apr 2026, 23:21:14 UTC
Received 15 Apr 2026, 2:34:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649549
Run time 2 hours 45 min 26 sec
CPU time 2 hours 45 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,660.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 517.41 MB
Peak swap size 9.64 GB
Peak disk usage 3.21 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:49:55 (4180): wrapper (7.9.26016): starting
16:49:55 (4180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A16_0.pdb
QB_A41_A16_0.xml
QB_A41_A16.inpcrd
QB_A41_A16_input.yaml
QB_A41_A16.pdb
QB_A41_A16.prmtop
QB_A41_A16_sys.xml
run.bat
run.sh
16:49:56 (4180): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:49:56 (4180): 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
19:34:04 (4180): C:/Windows/system32/cmd.exe exited; CPU time 9926.156250
19:34:04 (4180): 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: 140279379 bytes.
Dumping objects ->
{3835503} normal block at 0x0000023FF2E75060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x0000023FF2E75300, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000023FF2E756F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835470} normal block at 0x0000023FF2E75220, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x0000023FF2E755A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835428} normal block at 0x0000023FF4C99B20, 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) : {3835415} normal block at 0x0000023FF2E6D6A0, 8 bytes long.
 Data: <  1&#243;?   > 00 00 31 F3 3F 02 00 00 
{3833953} normal block at 0x0000023FF2E6DCE0, 8 bytes long.
 Data: <P&#228;&#178;&#244;?   > 50 E4 B2 F4 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023FF2E60920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023FF2E61A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000023FF2E76770, 16 bytes long.
 Data: <Xk&#231;&#242;?           > 58 6B E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023FF2E76270, 16 bytes long.
 Data: <0k&#231;&#242;?           > 30 6B E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023FF2E70CF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000023FF2E764A0, 16 bytes long.
 Data: < k&#231;&#242;?           > 08 6B E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023FF2E76180, 16 bytes long.
 Data: <&#224;j&#231;&#242;?           > E0 6A E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023FF2E76720, 16 bytes long.
 Data: <&#184;j&#231;&#242;?           > B8 6A E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023FF2E76090, 16 bytes long.
 Data: < j&#231;&#242;?           > 90 6A E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023FF2E754C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000023FF2E75F00, 16 bytes long.
 Data: <&#200;&#254;&#229;&#242;?           > C8 FE E5 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023FF2E70C90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000023FF2E765E0, 16 bytes long.
 Data: <&#160;&#254;&#229;&#242;?           > A0 FE E5 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023FF2E75E10, 16 bytes long.
 Data: <x&#254;&#229;&#242;?           > 78 FE E5 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023FF2E764F0, 16 bytes long.
 Data: <P&#254;&#229;&#242;?           > 50 FE E5 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023FF2E76400, 16 bytes long.
 Data: <(&#254;&#229;&#242;?           > 28 FE E5 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023FF2E76590, 16 bytes long.
 Data: < &#254;&#229;&#242;?           > 00 FE E5 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023FF2E75CD0, 16 bytes long.
 Data: <&#216;&#253;&#229;&#242;?           > D8 FD E5 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023FF2E70E10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000023FF2E763B0, 16 bytes long.
 Data: <&#176;&#253;&#229;&#242;?           > B0 FD E5 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023FF2E5FDB0, 320 bytes long.
 Data: <&#176;c&#231;&#242;?     &#231;&#242;?   > B0 63 E7 F2 3F 02 00 00 10 0E E7 F2 3F 02 00 00 
{272} normal block at 0x0000023FF2E75EB0, 16 bytes long.
 Data: <pj&#231;&#242;?           > 70 6A E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023FF2E75FA0, 16 bytes long.
 Data: <Hj&#231;&#242;?           > 48 6A E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023FF2E70B70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000023FF2E75B40, 16 bytes long.
 Data: < j&#231;&#242;?           > 20 6A E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023FF2E70B10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000023FF2E75AA0, 16 bytes long.
 Data: <hi&#231;&#242;?           > 68 69 E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023FF2E76450, 16 bytes long.
 Data: <@i&#231;&#242;?           > 40 69 E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023FF2E76360, 16 bytes long.
 Data: < i&#231;&#242;?           > 18 69 E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023FF2E75D20, 16 bytes long.
 Data: <&#240;h&#231;&#242;?           > F0 68 E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023FF2E76310, 16 bytes long.
 Data: <&#200;h&#231;&#242;?           > C8 68 E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023FF2E75E60, 16 bytes long.
 Data: <&#160;h&#231;&#242;?           > A0 68 E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023FF2E76680, 16 bytes long.
 Data: <PT&#231;&#242;?           > 50 54 E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023FF2E75450, 40 bytes long.
 Data: < f&#231;&#242;?    &#155;&#201;&#244;?   > 80 66 E7 F2 3F 02 00 00 20 9B C9 F4 3F 02 00 00 
{258} normal block at 0x0000023FF2E761D0, 16 bytes long.
 Data: < h&#231;&#242;?           > 80 68 E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023FF2E75A50, 16 bytes long.
 Data: <Xh&#231;&#242;?           > 58 68 E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023FF2E71710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000023FF2E75AF0, 16 bytes long.
 Data: <0h&#231;&#242;?           > 30 68 E7 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023FF2E76830, 992 bytes long.
 Data: <&#240;Z&#231;&#242;?     &#231;&#242;?   > F0 5A E7 F2 3F 02 00 00 10 17 E7 F2 3F 02 00 00 
{90} normal block at 0x0000023FF2E71A10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000023FF2E6DBA0, 16 bytes long.
 Data: <&#208; &#230;&#242;?           > D0 03 E6 F2 3F 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000023FF2E603D0, 40 bytes long.
 Data: <&#160;&#219;&#230;&#242;?     &#231;&#242;?   > A0 DB E6 F2 3F 02 00 00 10 1A E7 F2 3F 02 00 00 
{67} normal block at 0x0000023FF2E6DBF0, 16 bytes long.
 Data: < &#234;G&#171;&#246;           > 80 EA 47 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023FF2E6D100, 16 bytes long.
 Data: <@&#233;G&#171;&#246;           > 40 E9 47 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023FF2E6D3D0, 16 bytes long.
 Data: <&#248;WD&#171;&#246;           > F8 57 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023FF2E6D1A0, 16 bytes long.
 Data: <&#216;WD&#171;&#246;           > D8 57 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023FF2E6D6F0, 16 bytes long.
 Data: <P D&#171;&#246;           > 50 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023FF2E6DDD0, 16 bytes long.
 Data: <0 D&#171;&#246;           > 30 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023FF2E6D420, 16 bytes long.
 Data: <&#224; D&#171;&#246;           > E0 02 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023FF2E6DF10, 16 bytes long.
 Data: <  D&#171;&#246;           > 10 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023FF2E6D650, 16 bytes long.
 Data: <p D&#171;&#246;           > 70 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023FF2E6DAB0, 16 bytes long.
 Data: < &#192;B&#171;&#246;           > 18 C0 42 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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