Task 38628641

Name MCL1_RE_A40_A11_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND2019_0
Workunit 31578252
Created 24 Apr 2026, 20:30:05 UTC
Sent 24 Apr 2026, 20:30:18 UTC
Report deadline 29 Apr 2026, 20:30:18 UTC
Received 25 Apr 2026, 2:27:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 1 hours 54 min 38 sec
CPU time 1 hours 45 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 559.91 MB
Peak swap size 24.78 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:31:40 (165764): wrapper (7.9.26016): starting
19:31:40 (165764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A11_0.pdb
QB_A40_A11_0.xml
QB_A40_A11.inpcrd
QB_A40_A11_input.yaml
QB_A40_A11.pdb
QB_A40_A11.prmtop
QB_A40_A11_sys.xml
run.bat
run.sh
19:31:41 (165764): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:31:41 (165764): 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
21:25:45 (165764): C:/Windows/system32/cmd.exe exited; CPU time 6343.593750
21:25:45 (165764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 100368431 bytes.
Dumping objects ->
{3835319} normal block at 0x0000021318D569C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x0000021318D565D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000021318D56B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x0000021318D56410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000021318D56950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x0000021318D5DFB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000021318DBFBD0, 102 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) : {3835230} normal block at 0x0000021316EDE9B0, 8 bytes long.
 Data: <  T     > 00 00 54 17 13 02 00 00 
{3834578} normal block at 0x0000021318DBF650, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000021316EDEA50, 8 bytes long.
 Data: <&#176;&#232;&#236;     > B0 E8 EC 16 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021316ED13A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021316ED2EE0, 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 0x0000021316EE6F30, 16 bytes long.
 Data: <&#232;u&#238;             > E8 75 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021316EE6DA0, 16 bytes long.
 Data: <&#192;u&#238;             > C0 75 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021316EE2230, 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 0x0000021316EE6760, 16 bytes long.
 Data: < u&#238;             > 98 75 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021316EE65D0, 16 bytes long.
 Data: <pu&#238;             > 70 75 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021316EE6710, 16 bytes long.
 Data: <Hu&#238;             > 48 75 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021316EE66C0, 16 bytes long.
 Data: < u&#238;             > 20 75 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021316EE4F10, 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 0x0000021316EE70C0, 16 bytes long.
 Data: <&#200; &#238;             > C8 15 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021316EE1870, 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 0x0000021316EE6A30, 16 bytes long.
 Data: <&#160; &#238;             > A0 15 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021316EE6C10, 16 bytes long.
 Data: <x &#238;             > 78 15 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021316EE6E40, 16 bytes long.
 Data: <P &#238;             > 50 15 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021316EE7070, 16 bytes long.
 Data: <( &#238;             > 28 15 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021316EE71B0, 16 bytes long.
 Data: <  &#238;             > 00 15 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021316EE63F0, 16 bytes long.
 Data: <&#216; &#238;             > D8 14 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021316EE2410, 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 0x0000021316EE6D50, 16 bytes long.
 Data: <&#176; &#238;             > B0 14 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021316EE14B0, 320 bytes long.
 Data: <Pm&#238;      $&#238;     > 50 6D EE 16 13 02 00 00 10 24 EE 16 13 02 00 00 
{276} normal block at 0x0000021316EE67B0, 16 bytes long.
 Data: < u&#238;             > 00 75 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021316EE63A0, 16 bytes long.
 Data: <&#216;t&#238;             > D8 74 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021316EE2050, 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 0x0000021316EE7020, 16 bytes long.
 Data: <&#176;t&#238;             > B0 74 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021316EE1810, 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 0x0000021316EE68A0, 16 bytes long.
 Data: <&#248;s&#238;             > F8 73 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021316EE6A80, 16 bytes long.
 Data: <&#208;s&#238;             > D0 73 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021316EE6FD0, 16 bytes long.
 Data: <&#168;s&#238;             > A8 73 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021316EE6EE0, 16 bytes long.
 Data: < s&#238;             > 80 73 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021316EE6F80, 16 bytes long.
 Data: <Xs&#238;             > 58 73 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021316EE6D00, 16 bytes long.
 Data: <0s&#238;             > 30 73 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021316EE6350, 16 bytes long.
 Data: < K&#238;             > 20 4B EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021316EE4B20, 40 bytes long.
 Data: <Pc&#238;     &#176;&#223;&#213;     > 50 63 EE 16 13 02 00 00 B0 DF D5 18 13 02 00 00 
{262} normal block at 0x0000021316EE6670, 16 bytes long.
 Data: < s&#238;             > 10 73 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021316EE69E0, 16 bytes long.
 Data: <&#232;r&#238;             > E8 72 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021316EE23B0, 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 0x0000021316EE6E90, 16 bytes long.
 Data: <&#192;r&#238;             > C0 72 EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021316EE72C0, 992 bytes long.
 Data: < n&#238;     &#176;#&#238;     > 90 6E EE 16 13 02 00 00 B0 23 EE 16 13 02 00 00 
{94} normal block at 0x0000021316EE1DB0, 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 0x0000021316EDE1E0, 16 bytes long.
 Data: <&#176;J&#238;             > B0 4A EE 16 13 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000021316EE4AB0, 40 bytes long.
 Data: <&#224;&#225;&#237;     &#176; &#238;     > E0 E1 ED 16 13 02 00 00 B0 1D EE 16 13 02 00 00 
{71} normal block at 0x0000021316EDDF60, 16 bytes long.
 Data: < &#234;kg&#246;           > 80 EA 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021316EDE4B0, 16 bytes long.
 Data: <@&#233;kg&#246;           > 40 E9 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021316EDE190, 16 bytes long.
 Data: <&#248;Whg&#246;           > F8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021316EDE640, 16 bytes long.
 Data: <&#216;Whg&#246;           > D8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021316EDE780, 16 bytes long.
 Data: <P hg&#246;           > 50 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021316EDE5F0, 16 bytes long.
 Data: <0 hg&#246;           > 30 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021316EDE140, 16 bytes long.
 Data: <&#224; hg&#246;           > E0 02 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021316EDE0F0, 16 bytes long.
 Data: <  hg&#246;           > 10 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021316EDE0A0, 16 bytes long.
 Data: <p hg&#246;           > 70 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021316EDDE70, 16 bytes long.
 Data: < &#192;fg&#246;           > 18 C0 66 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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