Task 38628795

Name MCL1_RE_A06_A28_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND3102_0
Workunit 31578376
Created 24 Apr 2026, 21:58:26 UTC
Sent 24 Apr 2026, 21:58:37 UTC
Report deadline 29 Apr 2026, 21:58:37 UTC
Received 25 Apr 2026, 2:08:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 1 hours 57 min 25 sec
CPU time 1 hours 57 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.45 MB
Peak swap size 12.64 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:11:21 (4252): wrapper (7.9.26016): starting
19:11:21 (4252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A28_0.pdb
QB_A06_A28_0.xml
QB_A06_A28.inpcrd
QB_A06_A28_input.yaml
QB_A06_A28.pdb
QB_A06_A28.prmtop
QB_A06_A28_sys.xml
run.bat
run.sh
19:11:22 (4252): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:11:22 (4252): 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
21:04:46 (4252): C:/Windows/system32/cmd.exe exited; CPU time 7045.140625
21:04:46 (4252): 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: 81074749 bytes.
Dumping objects ->
{3835567} normal block at 0x0000021710343810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000021710343AB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000021710343960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x00000217103437A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x0000021710343B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x0000021712086580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x00000217103441F0, 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) : {3835478} normal block at 0x000002171033D440, 8 bytes long.
 Data: <        > 00 00 8D 10 17 02 00 00 
{3834701} normal block at 0x0000021710344320, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002171033CE00, 8 bytes long.
 Data: < &#213;2     > 20 D5 32 10 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021710331650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002171032F330, 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 0x0000021710344540, 16 bytes long.
 Data: < [4             > 88 5B 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021710345170, 16 bytes long.
 Data: <`[4             > 60 5B 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021710340A60, 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 0x0000021710345350, 16 bytes long.
 Data: <8[4             > 38 5B 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021710344D60, 16 bytes long.
 Data: < [4             > 10 5B 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000217103446D0, 16 bytes long.
 Data: <&#232;Z4             > E8 5A 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021710344F40, 16 bytes long.
 Data: <&#192;Z4             > C0 5A 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002171032C490, 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 0x0000021710344BD0, 16 bytes long.
 Data: <  3             > 98 0A 33 10 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021710340220, 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 0x00000217103444A0, 16 bytes long.
 Data: <p 3             > 70 0A 33 10 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021710345300, 16 bytes long.
 Data: <H 3             > 48 0A 33 10 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021710344630, 16 bytes long.
 Data: <  3             > 20 0A 33 10 17 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021710344810, 16 bytes long.
 Data: <&#248;	3             > F8 09 33 10 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000217103447C0, 16 bytes long.
 Data: <&#208;	3             > D0 09 33 10 17 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021710344B80, 16 bytes long.
 Data: <&#168;	3             > A8 09 33 10 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000217103409A0, 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 0x00000217103445E0, 16 bytes long.
 Data: < 	3             > 80 09 33 10 17 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021710330980, 320 bytes long.
 Data: <&#224;E4     &#160;	4     > E0 45 34 10 17 02 00 00 A0 09 34 10 17 02 00 00 
{272} normal block at 0x0000021710345210, 16 bytes long.
 Data: <&#160;Z4             > A0 5A 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000217103449A0, 16 bytes long.
 Data: <xZ4             > 78 5A 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000217103408E0, 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 0x0000021710345120, 16 bytes long.
 Data: <PZ4             > 50 5A 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021710340460, 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 0x00000217103450D0, 16 bytes long.
 Data: < Y4             > 98 59 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021710345080, 16 bytes long.
 Data: <pY4             > 70 59 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021710344860, 16 bytes long.
 Data: <HY4             > 48 59 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000217103444F0, 16 bytes long.
 Data: < Y4             > 20 59 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021710344590, 16 bytes long.
 Data: <&#248;X4             > F8 58 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021710345030, 16 bytes long.
 Data: <&#208;X4             > D0 58 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000217103452B0, 16 bytes long.
 Data: <@&#225;2             > 40 E1 32 10 17 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002171032E140, 40 bytes long.
 Data: <&#176;R4      e      > B0 52 34 10 17 02 00 00 80 65 08 12 17 02 00 00 
{258} normal block at 0x0000021710344B30, 16 bytes long.
 Data: <&#176;X4             > B0 58 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021710344950, 16 bytes long.
 Data: < X4             > 88 58 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000217103401C0, 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 0x0000021710344FE0, 16 bytes long.
 Data: <`X4             > 60 58 34 10 17 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021710345860, 992 bytes long.
 Data: <&#224;O4     &#192; 4     > E0 4F 34 10 17 02 00 00 C0 01 34 10 17 02 00 00 
{90} normal block at 0x0000021710340880, 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 0x000002171033CC70, 16 bytes long.
 Data: <P&#218;2             > 50 DA 32 10 17 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002171032DA50, 40 bytes long.
 Data: <p&#204;3       4     > 70 CC 33 10 17 02 00 00 80 08 34 10 17 02 00 00 
{67} normal block at 0x000002171033D0D0, 16 bytes long.
 Data: < &#234;&#242;P&#246;           > 80 EA F2 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002171033CCC0, 16 bytes long.
 Data: <@&#233;&#242;P&#246;           > 40 E9 F2 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002171033D030, 16 bytes long.
 Data: <&#248;W&#239;P&#246;           > F8 57 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002171033CDB0, 16 bytes long.
 Data: <&#216;W&#239;P&#246;           > D8 57 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002171033D6C0, 16 bytes long.
 Data: <P &#239;P&#246;           > 50 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002171033DA30, 16 bytes long.
 Data: <0 &#239;P&#246;           > 30 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002171033D120, 16 bytes long.
 Data: <&#224; &#239;P&#246;           > E0 02 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002171033D710, 16 bytes long.
 Data: <  &#239;P&#246;           > 10 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002171033CFE0, 16 bytes long.
 Data: <p &#239;P&#246;           > 70 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002171033D620, 16 bytes long.
 Data: < &#192;&#237;P&#246;           > 18 C0 ED 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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