Task 38641926

Name cdk8_A10_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND5047_3
Workunit 31575496
Created 3 May 2026, 13:28:35 UTC
Sent 3 May 2026, 13:28:37 UTC
Report deadline 8 May 2026, 13:28:37 UTC
Received 7 May 2026, 17:27:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614877
Run time 8 hours 8 min 24 sec
CPU time 7 hours 57 min 13 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 941.60 MB
Peak swap size 4.25 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:19:20 (10040): wrapper (7.9.26016): starting
11:19:20 (10040): 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
11:19:22 (10040): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:19:22 (10040): 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
19:26:34 (10040): C:/Windows/system32/cmd.exe exited; CPU time 28633.406250
19:26:34 (10040): 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: 393979829 bytes.
Dumping objects ->
{3835347} normal block at 0x0000027D07B90760, 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 0x0000027D05FC4D90, 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 0x0000027D05FC4D20, 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 0x0000027D05FC4CB0, 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 0x0000027D05FC4C40, 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 0x0000027D07C04F80, 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 0x0000027D07C1C720, 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 0x0000027D05FBDFC0, 8 bytes long.
 Data: <  &#248; }   > 00 00 F8 05 7D 02 00 00 
{3834596} normal block at 0x0000027D07C1DA80, 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 0x0000027D05FBDF20, 8 bytes long.
 Data: <P&#215;&#250; }   > 50 D7 FA 05 7D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027D05FB08C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027D05FB20B0, 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 0x0000027D05FC5A20, 16 bytes long.
 Data: <&#184;g&#252; }           > B8 67 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027D05FC5C00, 16 bytes long.
 Data: < g&#252; }           > 90 67 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027D05FC0A60, 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 0x0000027D05FC6010, 16 bytes long.
 Data: <hg&#252; }           > 68 67 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027D05FC59D0, 16 bytes long.
 Data: <@g&#252; }           > 40 67 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027D05FC6100, 16 bytes long.
 Data: < g&#252; }           > 18 67 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027D05FC6420, 16 bytes long.
 Data: <&#240;f&#252; }           > F0 66 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027D05FC4F50, 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 0x0000027D05FC61F0, 16 bytes long.
 Data: <&#232; &#252; }           > E8 08 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027D05FC1480, 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 0x0000027D05FC5750, 16 bytes long.
 Data: <&#192; &#252; }           > C0 08 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027D05FC5AC0, 16 bytes long.
 Data: <  &#252; }           > 98 08 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027D05FC5890, 16 bytes long.
 Data: <p &#252; }           > 70 08 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027D05FC5F20, 16 bytes long.
 Data: <H &#252; }           > 48 08 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027D05FC5FC0, 16 bytes long.
 Data: <  &#252; }           > 20 08 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027D05FC5660, 16 bytes long.
 Data: <&#248; &#252; }           > F8 07 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027D05FC0F40, 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 0x0000027D05FC6060, 16 bytes long.
 Data: <&#208; &#252; }           > D0 07 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027D05FC07D0, 320 bytes long.
 Data: <``&#252; }   @ &#252; }   > 60 60 FC 05 7D 02 00 00 40 0F FC 05 7D 02 00 00 
{275} normal block at 0x0000027D05FC6330, 16 bytes long.
 Data: <&#208;f&#252; }           > D0 66 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027D05FC5570, 16 bytes long.
 Data: <&#168;f&#252; }           > A8 66 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027D05FC14E0, 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 0x0000027D05FC5980, 16 bytes long.
 Data: < f&#252; }           > 80 66 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027D05FC0DC0, 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 0x0000027D05FC5610, 16 bytes long.
 Data: <&#200;e&#252; }           > C8 65 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027D05FC55C0, 16 bytes long.
 Data: <&#160;e&#252; }           > A0 65 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027D05FC5ED0, 16 bytes long.
 Data: <xe&#252; }           > 78 65 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027D05FC63D0, 16 bytes long.
 Data: <Pe&#252; }           > 50 65 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027D05FC5930, 16 bytes long.
 Data: <(e&#252; }           > 28 65 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027D05FC5840, 16 bytes long.
 Data: < e&#252; }           > 00 65 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027D05FC5E80, 16 bytes long.
 Data: <&#160;I&#252; }           > A0 49 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027D05FC49A0, 40 bytes long.
 Data: < ^&#252; }    O&#192; }   > 80 5E FC 05 7D 02 00 00 80 4F C0 07 7D 02 00 00 
{261} normal block at 0x0000027D05FC5520, 16 bytes long.
 Data: <&#224;d&#252; }           > E0 64 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027D05FC5B60, 16 bytes long.
 Data: <&#184;d&#252; }           > B8 64 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027D05FC0D60, 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 0x0000027D05FC61A0, 16 bytes long.
 Data: < d&#252; }           > 90 64 FC 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027D05FC6490, 992 bytes long.
 Data: <&#160;a&#252; }   ` &#252; }   > A0 61 FC 05 7D 02 00 00 60 0D FC 05 7D 02 00 00 
{93} normal block at 0x0000027D05FC0B80, 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 0x0000027D05FBD070, 16 bytes long.
 Data: <&#208;&#228;&#250; }           > D0 E4 FA 05 7D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000027D05FAE4D0, 40 bytes long.
 Data: <p&#208;&#251; }     &#252; }   > 70 D0 FB 05 7D 02 00 00 80 0B FC 05 7D 02 00 00 
{70} normal block at 0x0000027D05FBDED0, 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 0x0000027D05FBDE30, 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 0x0000027D05FBDCA0, 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 0x0000027D05FBD0C0, 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 0x0000027D05FBD340, 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 0x0000027D05FBDF70, 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 0x0000027D05FBDA20, 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 0x0000027D05FBDD90, 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 0x0000027D05FBDC00, 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 0x0000027D05FBD610, 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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