Task 38614244

Name MCL1_A02_A25_r0_3-QUICO_ATM_OpenFF_MCL1-4-6-RND9887_0
Workunit 31566622
Created 17 Apr 2026, 11:32:33 UTC
Sent 17 Apr 2026, 11:32:38 UTC
Report deadline 22 Apr 2026, 11:32:38 UTC
Received 17 Apr 2026, 20:43:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 4 hours 8 min 38 sec
CPU time 3 hours 31 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.73 MB
Peak swap size 12.60 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:28:30 (5932): wrapper (7.9.26016): starting
11:28:30 (5932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A25_0.pdb
QB_A02_A25_0.xml
QB_A02_A25.inpcrd
QB_A02_A25_input.yaml
QB_A02_A25.pdb
QB_A02_A25.prmtop
QB_A02_A25_sys.xml
run.bat
run.sh
11:28:31 (5932): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:28:31 (5932): 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\1\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\1\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
15:36:30 (5932): C:/Windows/system32/cmd.exe exited; CPU time 12676.531250
15:36:30 (5932): 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: 173783877 bytes.
Dumping objects ->
{3835552} normal block at 0x000002716C2734B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x000002716C273440, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x000002716C2730C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x000002716C2732F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000002716C273210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x000002716E0D7150, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000002716C25EB30, 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) : {3835463} normal block at 0x000002716C26CE80, 8 bytes long.
 Data: <  slq   > 00 00 73 6C 71 02 00 00 
{3834687} normal block at 0x000002716C25EC60, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833939} normal block at 0x000002716C26CAC0, 8 bytes long.
 Data: <0&#211;%lq   > 30 D3 25 6C 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000002716C261790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002716C25E7D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000002716C26E950, 16 bytes long.
 Data: <&#184;B'lq           > B8 42 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002716C26EFE0, 16 bytes long.
 Data: < B'lq           > 90 42 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002716C26F8D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000002716C26F260, 16 bytes long.
 Data: <hB'lq           > 68 42 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002716C26EC20, 16 bytes long.
 Data: <@B'lq           > 40 42 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002716C26E860, 16 bytes long.
 Data: < B'lq           > 18 42 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002716C26E770, 16 bytes long.
 Data: <&#240;A'lq           > F0 41 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002716C25C2A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000002716C26F1C0, 16 bytes long.
 Data: <&#232;&#252;%lq           > E8 FC 25 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002716C26F870, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000002716C26EA40, 16 bytes long.
 Data: <&#192;&#252;%lq           > C0 FC 25 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002716C26F080, 16 bytes long.
 Data: < &#252;%lq           > 98 FC 25 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002716C26F490, 16 bytes long.
 Data: <p&#252;%lq           > 70 FC 25 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002716C26E9F0, 16 bytes long.
 Data: <H&#252;%lq           > 48 FC 25 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002716C26E6D0, 16 bytes long.
 Data: < &#252;%lq           > 20 FC 25 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002716C26EF90, 16 bytes long.
 Data: <&#248;&#251;%lq           > F8 FB 25 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002716C26FED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000002716C26EEF0, 16 bytes long.
 Data: <&#208;&#251;%lq           > D0 FB 25 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002716C25FBD0, 320 bytes long.
 Data: <&#240;&#238;&lq   &#208;&#254;&lq   > F0 EE 26 6C 71 02 00 00 D0 FE 26 6C 71 02 00 00 
{265} normal block at 0x000002716C26EA90, 16 bytes long.
 Data: <&#208;A'lq           > D0 41 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002716C26F5D0, 16 bytes long.
 Data: <&#168;A'lq           > A8 41 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002716C26FE70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000002716C26F3A0, 16 bytes long.
 Data: < A'lq           > 80 41 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002716C26FB10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000002716C26E810, 16 bytes long.
 Data: <&#200;@'lq           > C8 40 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002716C26EE00, 16 bytes long.
 Data: <&#160;@'lq           > A0 40 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002716C26E720, 16 bytes long.
 Data: <x@'lq           > 78 40 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002716C26E8B0, 16 bytes long.
 Data: <P@'lq           > 50 40 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002716C26E7C0, 16 bytes long.
 Data: <(@'lq           > 28 40 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002716C26F300, 16 bytes long.
 Data: < @'lq           > 00 40 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002716C26E680, 16 bytes long.
 Data: <&#208;&#238;%lq           > D0 EE 25 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002716C25EED0, 40 bytes long.
 Data: < &#230;&lq   Pq nq   > 80 E6 26 6C 71 02 00 00 50 71 0D 6E 71 02 00 00 
{251} normal block at 0x000002716C26F170, 16 bytes long.
 Data: <&#224;?'lq           > E0 3F 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002716C26EEA0, 16 bytes long.
 Data: <&#184;?'lq           > B8 3F 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002716C26FD50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000002716C26F580, 16 bytes long.
 Data: < ?'lq           > 90 3F 27 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000002716C273F90, 992 bytes long.
 Data: < &#245;&lq   P&#253;&lq   > 80 F5 26 6C 71 02 00 00 50 FD 26 6C 71 02 00 00 
{83} normal block at 0x000002716C26F990, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000002716C26CBB0, 16 bytes long.
 Data: <&#176;&#172;%lq           > B0 AC 25 6C 71 02 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002716C25ACB0, 40 bytes long.
 Data: <&#176;&#203;&lq    &#249;&lq   > B0 CB 26 6C 71 02 00 00 90 F9 26 6C 71 02 00 00 
{60} normal block at 0x000002716C26CC50, 16 bytes long.
 Data: < &#234;&#181; &#246;           > 80 EA B5 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002716C26C890, 16 bytes long.
 Data: <@&#233;&#181; &#246;           > 40 E9 B5 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002716C26C9D0, 16 bytes long.
 Data: <&#248;W&#178; &#246;           > F8 57 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002716C26C430, 16 bytes long.
 Data: <&#216;W&#178; &#246;           > D8 57 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002716C26C660, 16 bytes long.
 Data: <P &#178; &#246;           > 50 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002716C26C390, 16 bytes long.
 Data: <0 &#178; &#246;           > 30 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002716C26CA70, 16 bytes long.
 Data: <&#224; &#178; &#246;           > E0 02 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002716C26CA20, 16 bytes long.
 Data: <  &#178; &#246;           > 10 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000002716C26CB10, 16 bytes long.
 Data: <p &#178; &#246;           > 70 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000002716C26D0B0, 16 bytes long.
 Data: < &#192;&#176; &#246;           > 18 C0 B0 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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