Task 38628018

Name MCL1_RE_A04_A35_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND4488_0
Workunit 31577746
Created 24 Apr 2026, 15:11:40 UTC
Sent 24 Apr 2026, 15:12:13 UTC
Report deadline 29 Apr 2026, 15:12:13 UTC
Received 24 Apr 2026, 20:57:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643260
Run time 2 hours 57 min 3 sec
CPU time 2 hours 51 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,306.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 488.71 MB
Peak swap size 11.02 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:00:33 (60108): wrapper (7.9.26016): starting
14:00:33 (60108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A35_0.pdb
QB_A04_A35_0.xml
QB_A04_A35.inpcrd
QB_A04_A35_input.yaml
QB_A04_A35.pdb
QB_A04_A35.prmtop
QB_A04_A35_sys.xml
run.bat
run.sh
14:00:34 (60108): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:00:34 (60108): 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
16:56:57 (60108): C:/Windows/system32/cmd.exe exited; CPU time 10268.218750
16:56:57 (60108): 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: 222729881 bytes.
Dumping objects ->
{3835404} normal block at 0x000001968B6FCC80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835393} normal block at 0x000001968B6FD310, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000001968B6FCB30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835371} normal block at 0x0000019689A904C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835360} normal block at 0x0000019689A90370, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835329} normal block at 0x000001968B7481C0, 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) : {3835316} normal block at 0x0000019689A8D480, 8 bytes long.
 Data: <  &#165;&#137;&#150;   > 00 00 A5 89 96 01 00 00 
{3833959} normal block at 0x0000019689A8D610, 8 bytes long.
 Data: < "}&#139;&#150;   > 80 22 7D 8B 96 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019689A80FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019689A824F0, 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 0x0000019689A961C0, 16 bytes long.
 Data: <&#232;f&#169;&#137;&#150;           > E8 66 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019689A95C20, 16 bytes long.
 Data: <&#192;f&#169;&#137;&#150;           > C0 66 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019689A91610, 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 0x0000019689A954A0, 16 bytes long.
 Data: < f&#169;&#137;&#150;           > 98 66 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019689A95900, 16 bytes long.
 Data: <pf&#169;&#137;&#150;           > 70 66 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019689A958B0, 16 bytes long.
 Data: <Hf&#169;&#137;&#150;           > 48 66 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019689A96170, 16 bytes long.
 Data: < f&#169;&#137;&#150;           > 20 66 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019689A90A70, 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 0x0000019689A95E00, 16 bytes long.
 Data: < *&#168;&#137;&#150;           > 88 2A A8 89 96 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019689A90FB0, 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 0x0000019689A96120, 16 bytes long.
 Data: <`*&#168;&#137;&#150;           > 60 2A A8 89 96 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019689A95860, 16 bytes long.
 Data: <8*&#168;&#137;&#150;           > 38 2A A8 89 96 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019689A95D10, 16 bytes long.
 Data: < *&#168;&#137;&#150;           > 10 2A A8 89 96 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019689A957C0, 16 bytes long.
 Data: <&#232;)&#168;&#137;&#150;           > E8 29 A8 89 96 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019689A95BD0, 16 bytes long.
 Data: <&#192;)&#168;&#137;&#150;           > C0 29 A8 89 96 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019689A95540, 16 bytes long.
 Data: < )&#168;&#137;&#150;           > 98 29 A8 89 96 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019689A91670, 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 0x0000019689A960D0, 16 bytes long.
 Data: <p)&#168;&#137;&#150;           > 70 29 A8 89 96 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019689A82970, 320 bytes long.
 Data: <&#208;`&#169;&#137;&#150;   p &#169;&#137;&#150;   > D0 60 A9 89 96 01 00 00 70 16 A9 89 96 01 00 00 
{275} normal block at 0x0000019689A95AE0, 16 bytes long.
 Data: < f&#169;&#137;&#150;           > 00 66 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019689A95950, 16 bytes long.
 Data: <&#216;e&#169;&#137;&#150;           > D8 65 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019689A90CB0, 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 0x0000019689A959F0, 16 bytes long.
 Data: <&#176;e&#169;&#137;&#150;           > B0 65 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019689A90B90, 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 0x0000019689A95450, 16 bytes long.
 Data: <&#248;d&#169;&#137;&#150;           > F8 64 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019689A95400, 16 bytes long.
 Data: <&#208;d&#169;&#137;&#150;           > D0 64 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019689A95B80, 16 bytes long.
 Data: <&#168;d&#169;&#137;&#150;           > A8 64 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019689A95C70, 16 bytes long.
 Data: < d&#169;&#137;&#150;           > 80 64 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019689A95B30, 16 bytes long.
 Data: <Xd&#169;&#137;&#150;           > 58 64 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019689A95CC0, 16 bytes long.
 Data: <0d&#169;&#137;&#150;           > 30 64 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019689A95EA0, 16 bytes long.
 Data: <&#208; &#169;&#137;&#150;           > D0 07 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019689A907D0, 40 bytes long.
 Data: <&#160;^&#169;&#137;&#150;   &#192; t&#139;&#150;   > A0 5E A9 89 96 01 00 00 C0 81 74 8B 96 01 00 00 
{261} normal block at 0x0000019689A959A0, 16 bytes long.
 Data: < d&#169;&#137;&#150;           > 10 64 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019689A96080, 16 bytes long.
 Data: <&#232;c&#169;&#137;&#150;           > E8 63 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019689A91850, 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 0x0000019689A96030, 16 bytes long.
 Data: <&#192;c&#169;&#137;&#150;           > C0 63 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019689A963C0, 992 bytes long.
 Data: <0`&#169;&#137;&#150;   P &#169;&#137;&#150;   > 30 60 A9 89 96 01 00 00 50 18 A9 89 96 01 00 00 
{93} normal block at 0x0000019689A91190, 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 0x0000019689A8D160, 16 bytes long.
 Data: <` &#169;&#137;&#150;           > 60 07 A9 89 96 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000019689A90760, 40 bytes long.
 Data: <`&#209;&#168;&#137;&#150;     &#169;&#137;&#150;   > 60 D1 A8 89 96 01 00 00 90 11 A9 89 96 01 00 00 
{70} normal block at 0x0000019689A8D430, 16 bytes long.
 Data: < &#234;m&#250;&#246;           > 80 EA 6D FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019689A8DCF0, 16 bytes long.
 Data: <@&#233;m&#250;&#246;           > 40 E9 6D FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019689A8DD90, 16 bytes long.
 Data: <&#248;Wj&#250;&#246;           > F8 57 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019689A8D570, 16 bytes long.
 Data: <&#216;Wj&#250;&#246;           > D8 57 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019689A8D390, 16 bytes long.
 Data: <P j&#250;&#246;           > 50 04 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019689A8D520, 16 bytes long.
 Data: <0 j&#250;&#246;           > 30 04 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019689A8D7F0, 16 bytes long.
 Data: <&#224; j&#250;&#246;           > E0 02 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019689A8DE80, 16 bytes long.
 Data: <  j&#250;&#246;           > 10 04 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019689A8D340, 16 bytes long.
 Data: <p j&#250;&#246;           > 70 04 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019689A8D3E0, 16 bytes long.
 Data: < &#192;h&#250;&#246;           > 18 C0 68 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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