Task 38606582

Name MCL1_A24_A29_r0_2-QUICO_ATM_OpenFF_MCL1-0-6-RND3475_0
Workunit 31560359
Created 14 Apr 2026, 8:09:33 UTC
Sent 14 Apr 2026, 8:12:12 UTC
Report deadline 19 Apr 2026, 8:12:12 UTC
Received 19 Apr 2026, 0:14:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 487743
Run time 5 hours 52 min 42 sec
CPU time 5 hours 38 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,320.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 499.03 MB
Peak swap size 12.47 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:22:59 (22680): wrapper (7.9.26016): starting
20:22:59 (22680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
20:23:01 (22680): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:23:01 (22680): 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\23\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\23\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
02:14:19 (22680): C:/Windows/system32/cmd.exe exited; CPU time 20295.703125
02:14:19 (22680): 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: 326034169 bytes.
Dumping objects ->
{3835308} normal block at 0x000002486A86CCF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000024868B44C70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000024868B44C00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835275} normal block at 0x0000024868B44B90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x0000024868B44B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835233} normal block at 0x000002486A8B5740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000002486A8CE830, 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) : {3835219} normal block at 0x0000024868B3D340, 8 bytes long.
 Data: <  &#174;hH   > 00 00 AE 68 48 02 00 00 
{3834585} normal block at 0x000002486A8CE200, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000024868B3D570, 8 bytes long.
 Data: <&#224;&#214;&#178;hH   > E0 D6 B2 68 48 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000024868B31610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000024868B31BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000024868B45570, 16 bytes long.
 Data: <(f&#180;hH           > 28 66 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024868B45CA0, 16 bytes long.
 Data: < f&#180;hH           > 00 66 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024868B40870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000024868B46060, 16 bytes long.
 Data: <&#216;e&#180;hH           > D8 65 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024868B45C50, 16 bytes long.
 Data: <&#176;e&#180;hH           > B0 65 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024868B45390, 16 bytes long.
 Data: < e&#180;hH           > 88 65 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024868B456B0, 16 bytes long.
 Data: <`e&#180;hH           > 60 65 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024868B44DC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000024868B45520, 16 bytes long.
 Data: <8)&#179;hH           > 38 29 B3 68 48 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024868B40DB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000024868B45C00, 16 bytes long.
 Data: < )&#179;hH           > 10 29 B3 68 48 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024868B46290, 16 bytes long.
 Data: <&#232;(&#179;hH           > E8 28 B3 68 48 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024868B45980, 16 bytes long.
 Data: <&#192;(&#179;hH           > C0 28 B3 68 48 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024868B45F20, 16 bytes long.
 Data: < (&#179;hH           > 98 28 B3 68 48 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024868B45340, 16 bytes long.
 Data: <p(&#179;hH           > 70 28 B3 68 48 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024868B46100, 16 bytes long.
 Data: <H(&#179;hH           > 48 28 B3 68 48 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024868B41110, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{280} normal block at 0x0000024868B45930, 16 bytes long.
 Data: < (&#179;hH           > 20 28 B3 68 48 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024868B32820, 320 bytes long.
 Data: <0Y&#180;hH     &#180;hH   > 30 59 B4 68 48 02 00 00 10 11 B4 68 48 02 00 00 
{278} normal block at 0x0000024868B45BB0, 16 bytes long.
 Data: <@e&#180;hH           > 40 65 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024868B45DE0, 16 bytes long.
 Data: < e&#180;hH           > 18 65 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024868B40C90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000024868B460B0, 16 bytes long.
 Data: <&#240;d&#180;hH           > F0 64 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024868B415F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000024868B46240, 16 bytes long.
 Data: <8d&#180;hH           > 38 64 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024868B45A20, 16 bytes long.
 Data: < d&#180;hH           > 10 64 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024868B454D0, 16 bytes long.
 Data: <&#232;c&#180;hH           > E8 63 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024868B459D0, 16 bytes long.
 Data: <&#192;c&#180;hH           > C0 63 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024868B45B60, 16 bytes long.
 Data: < c&#180;hH           > 98 63 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024868B45B10, 16 bytes long.
 Data: <pc&#180;hH           > 70 63 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024868B45ED0, 16 bytes long.
 Data: <&#240;H&#180;hH           > F0 48 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024868B448F0, 40 bytes long.
 Data: <&#208;^&#180;hH   @W&#139;jH   > D0 5E B4 68 48 02 00 00 40 57 8B 6A 48 02 00 00 
{264} normal block at 0x0000024868B461F0, 16 bytes long.
 Data: <Pc&#180;hH           > 50 63 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024868B45AC0, 16 bytes long.
 Data: <(c&#180;hH           > 28 63 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024868B40C30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000024868B45480, 16 bytes long.
 Data: < c&#180;hH           > 00 63 B4 68 48 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024868B46300, 992 bytes long.
 Data: < T&#180;hH   0 &#180;hH   > 80 54 B4 68 48 02 00 00 30 0C B4 68 48 02 00 00 
{96} normal block at 0x0000024868B40FF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000024868B3D520, 16 bytes long.
 Data: <`&#228;&#178;hH           > 60 E4 B2 68 48 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000024868B2E460, 40 bytes long.
 Data: < &#213;&#179;hH   &#240; &#180;hH   > 20 D5 B3 68 48 02 00 00 F0 0F B4 68 48 02 00 00 
{73} normal block at 0x0000024868B3DD40, 16 bytes long.
 Data: < &#234;M&#244;&#247;           > 80 EA 4D F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024868B3DCF0, 16 bytes long.
 Data: <@&#233;M&#244;&#247;           > 40 E9 4D F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024868B3D430, 16 bytes long.
 Data: <&#248;WJ&#244;&#247;           > F8 57 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024868B3DB60, 16 bytes long.
 Data: <&#216;WJ&#244;&#247;           > D8 57 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024868B3D3E0, 16 bytes long.
 Data: <P J&#244;&#247;           > 50 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024868B3DED0, 16 bytes long.
 Data: <0 J&#244;&#247;           > 30 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024868B3D700, 16 bytes long.
 Data: <&#224; J&#244;&#247;           > E0 02 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024868B3DA70, 16 bytes long.
 Data: <  J&#244;&#247;           > 10 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024868B3DBB0, 16 bytes long.
 Data: <p J&#244;&#247;           > 70 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024868B3DA20, 16 bytes long.
 Data: < &#192;H&#244;&#247;           > 18 C0 48 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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