Task 38643682

Name cdk8_A10_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND5047_0
Workunit 31589837
Created 7 May 2026, 17:27:30 UTC
Sent 7 May 2026, 17:27:31 UTC
Report deadline 12 May 2026, 17:27:31 UTC
Received 8 May 2026, 7:35:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614877
Run time 8 hours 6 min 16 sec
CPU time 7 hours 56 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,722.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 931.76 MB
Peak swap size 4.24 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:29:18 (7832): wrapper (7.9.26016): starting
01:29:18 (7832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A17_0.pdb
QB_A10_A17_0.xml
QB_A10_A17.inpcrd
QB_A10_A17_input.yaml
QB_A10_A17.pdb
QB_A10_A17.prmtop
QB_A10_A17_sys.xml
run.bat
run.sh
01:29:20 (7832): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:29:20 (7832): 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 'D:\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 'D:\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
09:34:22 (7832): C:/Windows/system32/cmd.exe exited; CPU time 28617.578125
09:34:22 (7832): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 390318579 bytes.
Dumping objects ->
{3835347} normal block at 0x000001FF0DC00760, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x000001FF0BFA4E00, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000001FF0BFA4E70, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x000001FF0BFA4D90, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001FF0BFA4CB0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x000001FF0DC79800, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001FF0DC8D120, 100 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) : {3835258} normal block at 0x000001FF0BF9D520, 8 bytes long.
 Data: <  ? &#255;   > 00 00 3F 0C FF 01 00 00 
{3834596} normal block at 0x000001FF0DC8CC20, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001FF0BF9D200, 8 bytes long.
 Data: <P&#215;&#248; &#255;   > 50 D7 F8 0B FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FF0BF91400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FF0BF91960, 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 0x000001FF0BFA5DE0, 16 bytes long.
 Data: <&#184;g&#250; &#255;           > B8 67 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FF0BFA5930, 16 bytes long.
 Data: < g&#250; &#255;           > 90 67 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FF0BFA18A0, 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 0x000001FF0BFA54D0, 16 bytes long.
 Data: <hg&#250; &#255;           > 68 67 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FF0BFA5C50, 16 bytes long.
 Data: <@g&#250; &#255;           > 40 67 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FF0BFA5C00, 16 bytes long.
 Data: < g&#250; &#255;           > 18 67 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FF0BFA6100, 16 bytes long.
 Data: <&#240;f&#250; &#255;           > F0 66 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FF0BFA49A0, 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 0x000001FF0BFA5BB0, 16 bytes long.
 Data: <&#232; &#250; &#255;           > E8 08 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FF0BFA1840, 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 0x000001FF0BFA6290, 16 bytes long.
 Data: <&#192; &#250; &#255;           > C0 08 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FF0BFA6240, 16 bytes long.
 Data: <  &#250; &#255;           > 98 08 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FF0BFA5A20, 16 bytes long.
 Data: <p &#250; &#255;           > 70 08 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FF0BFA5D90, 16 bytes long.
 Data: <H &#250; &#255;           > 48 08 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FF0BFA5CA0, 16 bytes long.
 Data: <  &#250; &#255;           > 20 08 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FF0BFA6420, 16 bytes long.
 Data: <&#248; &#250; &#255;           > F8 07 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FF0BFA1780, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x000001FF0BFA61F0, 16 bytes long.
 Data: <&#208; &#250; &#255;           > D0 07 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FF0BFA07D0, 320 bytes long.
 Data: <&#240;a&#250; &#255;     &#250; &#255;   > F0 61 FA 0B FF 01 00 00 80 17 FA 0B FF 01 00 00 
{275} normal block at 0x000001FF0BFA5520, 16 bytes long.
 Data: <&#208;f&#250; &#255;           > D0 66 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FF0BFA6380, 16 bytes long.
 Data: <&#168;f&#250; &#255;           > A8 66 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FF0BFA16C0, 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 0x000001FF0BFA55C0, 16 bytes long.
 Data: < f&#250; &#255;           > 80 66 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FF0BFA15A0, 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 0x000001FF0BFA5A70, 16 bytes long.
 Data: <&#200;e&#250; &#255;           > C8 65 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FF0BFA5AC0, 16 bytes long.
 Data: <&#160;e&#250; &#255;           > A0 65 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FF0BFA60B0, 16 bytes long.
 Data: <xe&#250; &#255;           > 78 65 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FF0BFA57F0, 16 bytes long.
 Data: <Pe&#250; &#255;           > 50 65 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FF0BFA5ED0, 16 bytes long.
 Data: <(e&#250; &#255;           > 28 65 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FF0BFA5B10, 16 bytes long.
 Data: < e&#250; &#255;           > 00 65 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FF0BFA6060, 16 bytes long.
 Data: <&#192;O&#250; &#255;           > C0 4F FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FF0BFA4FC0, 40 bytes long.
 Data: <``&#250; &#255;     &#199; &#255;   > 60 60 FA 0B FF 01 00 00 00 98 C7 0D FF 01 00 00 
{261} normal block at 0x000001FF0BFA61A0, 16 bytes long.
 Data: <&#224;d&#250; &#255;           > E0 64 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FF0BFA6330, 16 bytes long.
 Data: <&#184;d&#250; &#255;           > B8 64 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FF0BFA1000, 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 0x000001FF0BFA58E0, 16 bytes long.
 Data: < d&#250; &#255;           > 90 64 FA 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FF0BFA6490, 992 bytes long.
 Data: <&#224;X&#250; &#255;     &#250; &#255;   > E0 58 FA 0B FF 01 00 00 00 10 FA 0B FF 01 00 00 
{93} normal block at 0x000001FF0BFA1720, 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 0x000001FF0BF9DF70, 16 bytes long.
 Data: <&#208;&#228;&#248; &#255;           > D0 E4 F8 0B FF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001FF0BF8E4D0, 40 bytes long.
 Data: <p&#223;&#249; &#255;     &#250; &#255;   > 70 DF F9 0B FF 01 00 00 20 17 FA 0B FF 01 00 00 
{70} normal block at 0x000001FF0BF9DF20, 16 bytes long.
 Data: < &#234;&#225;y&#247;           > 80 EA E1 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FF0BF9DC00, 16 bytes long.
 Data: <@&#233;&#225;y&#247;           > 40 E9 E1 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FF0BF9D7A0, 16 bytes long.
 Data: <&#248;W&#222;y&#247;           > F8 57 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FF0BF9D750, 16 bytes long.
 Data: <&#216;W&#222;y&#247;           > D8 57 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FF0BF9D1B0, 16 bytes long.
 Data: <P &#222;y&#247;           > 50 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FF0BF9D160, 16 bytes long.
 Data: <0 &#222;y&#247;           > 30 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FF0BF9D110, 16 bytes long.
 Data: <&#224; &#222;y&#247;           > E0 02 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FF0BF9D6B0, 16 bytes long.
 Data: <  &#222;y&#247;           > 10 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FF0BF9DD90, 16 bytes long.
 Data: <p &#222;y&#247;           > 70 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FF0BF9D660, 16 bytes long.
 Data: < &#192;&#220;y&#247;           > 18 C0 DC 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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