Task 38611284

Name MCL1_A26_A40_r0_1-QUICO_ATM_OpenFF_MCL1-3-6-RND5182_0
Workunit 31564049
Created 15 Apr 2026, 18:02:58 UTC
Sent 15 Apr 2026, 18:03:02 UTC
Report deadline 20 Apr 2026, 18:03:02 UTC
Received 15 Apr 2026, 21:15:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651945
Run time 3 hours 3 min 37 sec
CPU time 2 hours 58 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,350.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 447.09 MB
Peak swap size 8.04 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:12:22 (10340): wrapper (7.9.26016): starting
14:12:22 (10340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A40_0.pdb
QB_A26_A40_0.xml
QB_A26_A40.inpcrd
QB_A26_A40_input.yaml
QB_A26_A40.pdb
QB_A26_A40.prmtop
QB_A26_A40_sys.xml
run.bat
run.sh
14:12:23 (10340): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:12:23 (10340): 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
17:14:38 (10340): C:/Windows/system32/cmd.exe exited; CPU time 10711.359375
17:14:38 (10340): 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: 170812751 bytes.
Dumping objects ->
{3835256} normal block at 0x000001CCB135CB90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001CCB135C570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001CCB135C490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x000001CCAF4947E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001CCAF494770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x000001CCB13A8BC0, 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) : {3835168} normal block at 0x000001CCAF48D3A0, 8 bytes long.
 Data: <  &#155;&#175;&#204;   > 00 00 9B AF CC 01 00 00 
{3833959} normal block at 0x000001CCAF48DA30, 8 bytes long.
 Data: <0&#215;G&#175;&#204;   > 30 D7 47 AF CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CCAF481FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CCAF47EA90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001CCAF495C30, 16 bytes long.
 Data: < eI&#175;&#204;           > 18 65 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CCAF4955A0, 16 bytes long.
 Data: <&#240;dI&#175;&#204;           > F0 64 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CCAF491120, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001CCAF495B90, 16 bytes long.
 Data: <&#200;dI&#175;&#204;           > C8 64 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CCAF495B40, 16 bytes long.
 Data: <&#160;dI&#175;&#204;           > A0 64 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CCAF495550, 16 bytes long.
 Data: <xdI&#175;&#204;           > 78 64 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CCAF495AF0, 16 bytes long.
 Data: <PdI&#175;&#204;           > 50 64 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CCAF494700, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001CCAF495370, 16 bytes long.
 Data: <&#168; H&#175;&#204;           > A8 14 48 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CCAF490D00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001CCAF495460, 16 bytes long.
 Data: <  H&#175;&#204;           > 80 14 48 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CCAF495A50, 16 bytes long.
 Data: <X H&#175;&#204;           > 58 14 48 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CCAF495960, 16 bytes long.
 Data: <0 H&#175;&#204;           > 30 14 48 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CCAF495640, 16 bytes long.
 Data: <  H&#175;&#204;           > 08 14 48 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CCAF495FA0, 16 bytes long.
 Data: <&#224; H&#175;&#204;           > E0 13 48 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CCAF496040, 16 bytes long.
 Data: <&#184; H&#175;&#204;           > B8 13 48 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CCAF490CA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001CCAF495910, 16 bytes long.
 Data: <  H&#175;&#204;           > 90 13 48 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CCAF481390, 320 bytes long.
 Data: < YI&#175;&#204;   &#160; I&#175;&#204;   > 10 59 49 AF CC 01 00 00 A0 0C 49 AF CC 01 00 00 
{275} normal block at 0x000001CCAF495AA0, 16 bytes long.
 Data: <0dI&#175;&#204;           > 30 64 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CCAF495780, 16 bytes long.
 Data: < dI&#175;&#204;           > 08 64 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CCAF491600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001CCAF495320, 16 bytes long.
 Data: <&#224;cI&#175;&#204;           > E0 63 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CCAF4910C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001CCAF4958C0, 16 bytes long.
 Data: <(cI&#175;&#204;           > 28 63 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CCAF495BE0, 16 bytes long.
 Data: < cI&#175;&#204;           > 00 63 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CCAF4953C0, 16 bytes long.
 Data: <&#216;bI&#175;&#204;           > D8 62 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CCAF495D20, 16 bytes long.
 Data: <&#176;bI&#175;&#204;           > B0 62 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CCAF4955F0, 16 bytes long.
 Data: < bI&#175;&#204;           > 88 62 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CCAF495500, 16 bytes long.
 Data: <`bI&#175;&#204;           > 60 62 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CCAF495690, 16 bytes long.
 Data: < JI&#175;&#204;           > 10 4A 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CCAF494A10, 40 bytes long.
 Data: < VI&#175;&#204;   &#192;&#139;:&#177;&#204;   > 90 56 49 AF CC 01 00 00 C0 8B 3A B1 CC 01 00 00 
{261} normal block at 0x000001CCAF495A00, 16 bytes long.
 Data: <@bI&#175;&#204;           > 40 62 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CCAF495D70, 16 bytes long.
 Data: < bI&#175;&#204;           > 18 62 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CCAF490A60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001CCAF4952D0, 16 bytes long.
 Data: <&#240;aI&#175;&#204;           > F0 61 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CCAF4961F0, 992 bytes long.
 Data: <&#208;RI&#175;&#204;   ` I&#175;&#204;   > D0 52 49 AF CC 01 00 00 60 0A 49 AF CC 01 00 00 
{93} normal block at 0x000001CCAF490DC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001CCAF48DD00, 16 bytes long.
 Data: <&#160;II&#175;&#204;           > A0 49 49 AF CC 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CCAF4949A0, 40 bytes long.
 Data: < &#221;H&#175;&#204;   &#192; I&#175;&#204;   > 00 DD 48 AF CC 01 00 00 C0 0D 49 AF CC 01 00 00 
{70} normal block at 0x000001CCAF48D990, 16 bytes long.
 Data: < &#234;ik&#246;           > 80 EA 69 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CCAF48DCB0, 16 bytes long.
 Data: <@&#233;ik&#246;           > 40 E9 69 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CCAF48CFE0, 16 bytes long.
 Data: <&#248;Wfk&#246;           > F8 57 66 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CCAF48CE00, 16 bytes long.
 Data: <&#216;Wfk&#246;           > D8 57 66 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CCAF48D260, 16 bytes long.
 Data: <P fk&#246;           > 50 04 66 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CCAF48D940, 16 bytes long.
 Data: <0 fk&#246;           > 30 04 66 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CCAF48D9E0, 16 bytes long.
 Data: <&#224; fk&#246;           > E0 02 66 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CCAF48D210, 16 bytes long.
 Data: <  fk&#246;           > 10 04 66 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CCAF48D6C0, 16 bytes long.
 Data: <p fk&#246;           > 70 04 66 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CCAF48D300, 16 bytes long.
 Data: < &#192;dk&#246;           > 18 C0 64 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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