Task 38606504

Name MCL1_A02_A14_r0_4-QUICO_ATM_OpenFF_MCL1-0-6-RND7487_1
Workunit 31560069
Created 14 Apr 2026, 8:07:27 UTC
Sent 14 Apr 2026, 8:09:41 UTC
Report deadline 19 Apr 2026, 8:09:41 UTC
Received 14 Apr 2026, 15:50:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 1 hours 54 min 55 sec
CPU time 1 hours 47 min 51 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 532.09 MB
Peak swap size 24.75 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:55:38 (232724): wrapper (7.9.26016): starting
08:55:38 (232724): 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
08:55:39 (232724): Library/usr/bin/tar.exe exited; CPU time 0.031250
08:55:39 (232724): 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
10:49:57 (232724): C:/Windows/system32/cmd.exe exited; CPU time 6471.140625
10:49:57 (232724): 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: 94547123 bytes.
Dumping objects ->
{3835319} normal block at 0x000002800FDED2E0, 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 0x000002800FDEC940, 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 0x000002800FDED270, 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 0x000002800FDED190, 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 0x000002800FDEC7F0, 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 0x000002800FDEC290, 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 0x0000028011B608A0, 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 0x000002800FDBF8E0, 8 bytes long.
 Data: <  +     > 00 00 2B 10 80 02 00 00 
{3834578} normal block at 0x0000028011B61030, 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 0x000002800FDBFBB0, 8 bytes long.
 Data: <&#192;&#232;&#233;     > C0 E8 E9 0F 80 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002800FDB3E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002800FDAED00, 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 0x000002800FDC8350, 16 bytes long.
 Data: <&#232;&#139;&#220;             > E8 8B DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002800FDC7CC0, 16 bytes long.
 Data: <&#192;&#139;&#220;             > C0 8B DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002800FDC3BD0, 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 0x000002800FDC7B30, 16 bytes long.
 Data: < &#139;&#220;             > 98 8B DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002800FDC7C70, 16 bytes long.
 Data: <p&#139;&#220;             > 70 8B DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002800FDC82B0, 16 bytes long.
 Data: <H&#139;&#220;             > 48 8B DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002800FDC83A0, 16 bytes long.
 Data: < &#139;&#220;             > 20 8B DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002800FDC6200, 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 0x000002800FDC8260, 16 bytes long.
 Data: <8'&#219;             > 38 27 DB 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002800FDC3990, 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 0x000002800FDC7A90, 16 bytes long.
 Data: < '&#219;             > 10 27 DB 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002800FDC7EA0, 16 bytes long.
 Data: <&#232;&&#219;             > E8 26 DB 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002800FDC7E50, 16 bytes long.
 Data: <&#192;&&#219;             > C0 26 DB 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002800FDC8210, 16 bytes long.
 Data: < &&#219;             > 98 26 DB 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002800FDC81C0, 16 bytes long.
 Data: <p&&#219;             > 70 26 DB 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002800FDC8490, 16 bytes long.
 Data: <H&&#219;             > 48 26 DB 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002800FDC38D0, 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 0x000002800FDC7FE0, 16 bytes long.
 Data: < &&#219;             > 20 26 DB 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002800FDB2620, 320 bytes long.
 Data: <&#224; &#220;     &#208;8&#220;     > E0 7F DC 0F 80 02 00 00 D0 38 DC 0F 80 02 00 00 
{276} normal block at 0x000002800FDC7950, 16 bytes long.
 Data: < &#139;&#220;             > 00 8B DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002800FDC7A40, 16 bytes long.
 Data: <&#216;&#138;&#220;             > D8 8A DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002800FDC42F0, 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 0x000002800FDC83F0, 16 bytes long.
 Data: <&#176;&#138;&#220;             > B0 8A DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002800FDC3690, 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 0x000002800FDC7B80, 16 bytes long.
 Data: <&#248;&#137;&#220;             > F8 89 DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002800FDC7D60, 16 bytes long.
 Data: <&#208;&#137;&#220;             > D0 89 DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002800FDC7C20, 16 bytes long.
 Data: <&#168;&#137;&#220;             > A8 89 DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002800FDC7BD0, 16 bytes long.
 Data: < &#137;&#220;             > 80 89 DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002800FDC7E00, 16 bytes long.
 Data: <X&#137;&#220;             > 58 89 DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002800FDC80D0, 16 bytes long.
 Data: <0&#137;&#220;             > 30 89 DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002800FDC79F0, 16 bytes long.
 Data: <Pc&#220;             > 50 63 DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002800FDC6350, 40 bytes long.
 Data: <&#240;y&#220;      &#194;&#222;     > F0 79 DC 0F 80 02 00 00 90 C2 DE 0F 80 02 00 00 
{262} normal block at 0x000002800FDC7D10, 16 bytes long.
 Data: < &#137;&#220;             > 10 89 DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002800FDC8670, 16 bytes long.
 Data: <&#232; &#220;             > E8 88 DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002800FDC3630, 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 0x000002800FDC8300, 16 bytes long.
 Data: <&#192; &#220;             > C0 88 DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002800FDC88C0, 992 bytes long.
 Data: < &#131;&#220;     06&#220;     > 00 83 DC 0F 80 02 00 00 30 36 DC 0F 80 02 00 00 
{94} normal block at 0x000002800FDC3870, 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 0x000002800FDC01F0, 16 bytes long.
 Data: <&#224;b&#220;             > E0 62 DC 0F 80 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002800FDC62E0, 40 bytes long.
 Data: <&#240; &#220;     p8&#220;     > F0 01 DC 0F 80 02 00 00 70 38 DC 0F 80 02 00 00 
{71} normal block at 0x000002800FDC0330, 16 bytes long.
 Data: < &#234;&#226;&#217;&#246;           > 80 EA E2 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002800FDBFD40, 16 bytes long.
 Data: <@&#233;&#226;&#217;&#246;           > 40 E9 E2 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002800FDBF840, 16 bytes long.
 Data: <&#248;W&#223;&#217;&#246;           > F8 57 DF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002800FDBFFC0, 16 bytes long.
 Data: <&#216;W&#223;&#217;&#246;           > D8 57 DF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002800FDBFF70, 16 bytes long.
 Data: <P &#223;&#217;&#246;           > 50 04 DF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002800FDC0060, 16 bytes long.
 Data: <0 &#223;&#217;&#246;           > 30 04 DF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002800FDC02E0, 16 bytes long.
 Data: <&#224; &#223;&#217;&#246;           > E0 02 DF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002800FDBFD90, 16 bytes long.
 Data: <  &#223;&#217;&#246;           > 10 04 DF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002800FDC0600, 16 bytes long.
 Data: <p &#223;&#217;&#246;           > 70 04 DF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002800FDBFE80, 16 bytes long.
 Data: < &#192;&#221;&#217;&#246;           > 18 C0 DD D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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