Task 38613030

Name MCL1_A02_A14_r0_3-QUICO_ATM_OpenFF_MCL1-2-6-RND4465_0
Workunit 31565575
Created 16 Apr 2026, 14:56:45 UTC
Sent 16 Apr 2026, 14:56:47 UTC
Report deadline 21 Apr 2026, 14:56:47 UTC
Received 16 Apr 2026, 23:38:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620393
Run time 2 hours 49 min 29 sec
CPU time 2 hours 43 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 41,942.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.65 MB
Peak swap size 8.11 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:49:23 (28144): wrapper (7.9.26016): starting
22:49:23 (28144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
run.bat
run.sh
22:49:24 (28144): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:49:24 (28144): 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\4\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\4\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
01:37:28 (28144): C:/Windows/system32/cmd.exe exited; CPU time 9809.578125
01:37:28 (28144): 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: 199972121 bytes.
Dumping objects ->
{3835208} normal block at 0x00000217528E7EF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x00000217528E7FD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x00000217528E80B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x00000217528E7F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x00000217528E7E10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x00000217546B8290, 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) : {3835120} normal block at 0x00000217528DD670, 8 bytes long.
 Data: <  &#135;R    > 00 00 87 52 17 02 00 00 
{3833961} normal block at 0x00000217528DDD50, 8 bytes long.
 Data: <P&#252;lT    > 50 FC 6C 54 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000217528D2000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000217528CE8C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000217528E7670, 16 bytes long.
 Data: <&#200;&#134;&#142;R            > C8 86 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000217528E7620, 16 bytes long.
 Data: <&#160;&#134;&#142;R            > A0 86 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000217528E15A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000217528E75D0, 16 bytes long.
 Data: <x&#134;&#142;R            > 78 86 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000217528E7530, 16 bytes long.
 Data: <P&#134;&#142;R            > 50 86 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000217528E7490, 16 bytes long.
 Data: <(&#134;&#142;R            > 28 86 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000217528E7440, 16 bytes long.
 Data: < &#134;&#142;R            > 00 86 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000217528E8120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000217528E73A0, 16 bytes long.
 Data: <&#232;&#253;&#140;R            > E8 FD 8C 52 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000217528E13C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000217528E7350, 16 bytes long.
 Data: <&#192;&#253;&#140;R            > C0 FD 8C 52 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000217528E74E0, 16 bytes long.
 Data: < &#253;&#140;R            > 98 FD 8C 52 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000217528E7300, 16 bytes long.
 Data: <p&#253;&#140;R            > 70 FD 8C 52 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000217528E7580, 16 bytes long.
 Data: <H&#253;&#140;R            > 48 FD 8C 52 17 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000217528E6E00, 16 bytes long.
 Data: < &#253;&#140;R            > 20 FD 8C 52 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000217528E7080, 16 bytes long.
 Data: <&#248;&#252;&#140;R            > F8 FC 8C 52 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000217528E1780, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000217528E6DB0, 16 bytes long.
 Data: <&#208;&#252;&#140;R            > D0 FC 8C 52 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000217528CFCD0, 320 bytes long.
 Data: <&#176;m&#142;R      &#142;R    > B0 6D 8E 52 17 02 00 00 80 17 8E 52 17 02 00 00 
{276} normal block at 0x00000217528E6D60, 16 bytes long.
 Data: <&#224;&#133;&#142;R            > E0 85 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000217528E6D10, 16 bytes long.
 Data: <&#184;&#133;&#142;R            > B8 85 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000217528E1420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000217528E6CC0, 16 bytes long.
 Data: < &#133;&#142;R            > 90 85 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000217528E0E20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000217528E6C70, 16 bytes long.
 Data: <&#216;&#132;&#142;R            > D8 84 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000217528E6C20, 16 bytes long.
 Data: <&#176;&#132;&#142;R            > B0 84 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000217528E7B20, 16 bytes long.
 Data: < &#132;&#142;R            > 88 84 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000217528E6F90, 16 bytes long.
 Data: <`&#132;&#142;R            > 60 84 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000217528E72B0, 16 bytes long.
 Data: <8&#132;&#142;R            > 38 84 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000217528E7120, 16 bytes long.
 Data: < &#132;&#142;R            > 10 84 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000217528E7260, 16 bytes long.
 Data: <&#224;{&#142;R            > E0 7B 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000217528E7BE0, 40 bytes long.
 Data: <`r&#142;R     &#130;kT    > 60 72 8E 52 17 02 00 00 90 82 6B 54 17 02 00 00 
{262} normal block at 0x00000217528E7940, 16 bytes long.
 Data: <&#240;&#131;&#142;R            > F0 83 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000217528E73F0, 16 bytes long.
 Data: <&#200;&#131;&#142;R            > C8 83 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000217528E1AE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000217528E7030, 16 bytes long.
 Data: <&#160;&#131;&#142;R            > A0 83 8E 52 17 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000217528E83A0, 992 bytes long.
 Data: <0p&#142;R    &#224; &#142;R    > 30 70 8E 52 17 02 00 00 E0 1A 8E 52 17 02 00 00 
{94} normal block at 0x00000217528E11E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000217528DDD00, 16 bytes long.
 Data: < &#212;&#140;R            > 00 D4 8C 52 17 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000217528CD400, 40 bytes long.
 Data: < &#221; R    &#224; &#142;R    > 00 DD 8D 52 17 02 00 00 E0 11 8E 52 17 02 00 00 
{71} normal block at 0x00000217528DDCB0, 16 bytes long.
 Data: < &#234;&#201;&#183;&#246;           > 80 EA C9 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000217528DCF90, 16 bytes long.
 Data: <@&#233;&#201;&#183;&#246;           > 40 E9 C9 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000217528DDC60, 16 bytes long.
 Data: <&#248;W&#198;&#183;&#246;           > F8 57 C6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000217528DCF40, 16 bytes long.
 Data: <&#216;W&#198;&#183;&#246;           > D8 57 C6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000217528DD260, 16 bytes long.
 Data: <P &#198;&#183;&#246;           > 50 04 C6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000217528DDAD0, 16 bytes long.
 Data: <0 &#198;&#183;&#246;           > 30 04 C6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000217528DDA30, 16 bytes long.
 Data: <&#224; &#198;&#183;&#246;           > E0 02 C6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000217528DDBC0, 16 bytes long.
 Data: <  &#198;&#183;&#246;           > 10 04 C6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000217528DD5D0, 16 bytes long.
 Data: <p &#198;&#183;&#246;           > 70 04 C6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000217528DDE40, 16 bytes long.
 Data: < &#192;&#196;&#183;&#246;           > 18 C0 C4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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