Task 38625322

Name cdk8_A24_A30_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND9983_0
Workunit 31575564
Created 23 Apr 2026, 14:14:38 UTC
Sent 23 Apr 2026, 14:14:44 UTC
Report deadline 28 Apr 2026, 14:14:44 UTC
Received 24 Apr 2026, 6:43:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 10 hours 24 min 23 sec
CPU time 10 hours 24 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 880.18 MB
Peak swap size 13.27 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:16:12 (22304): wrapper (7.9.26016): starting
15:16:12 (22304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A30_0.pdb
QB_A24_A30_0.xml
QB_A24_A30.inpcrd
QB_A24_A30_input.yaml
QB_A24_A30.pdb
QB_A24_A30.prmtop
QB_A24_A30_sys.xml
run.bat
run.sh
15:16:15 (22304): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:16:15 (22304): 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\2\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\2\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
01:37:45 (22304): C:/Windows/system32/cmd.exe exited; CPU time 37463.718750
01:37:45 (22304): 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: 575618001 bytes.
Dumping objects ->
{3835231} normal block at 0x000001DF0CA9CAB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001DF0CA9CB90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001DF0CA9CF10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x000001DF0AE24D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001DF0AE24BA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x000001DF0CAE6420, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000001DF0CAFEE10, 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) : {3835142} normal block at 0x000001DF0AE1D3E0, 8 bytes long.
 Data: <  &#218; &#223;   > 00 00 DA 0A DF 01 00 00 
{3834540} normal block at 0x000001DF0CAFE730, 102 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 0x000001DF0AE1D0C0, 8 bytes long.
 Data: < &#215;&#224; &#223;   > 00 D7 E0 0A DF 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DF0AE109B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DF0AE11BE0, 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 0x000001DF0AE25550, 16 bytes long.
 Data: <&#168;f&#226; &#223;           > A8 66 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DF0AE255F0, 16 bytes long.
 Data: < f&#226; &#223;           > 80 66 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DF0AE211F0, 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 0x000001DF0AE26310, 16 bytes long.
 Data: <Xf&#226; &#223;           > 58 66 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DF0AE25500, 16 bytes long.
 Data: <0f&#226; &#223;           > 30 66 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DF0AE26040, 16 bytes long.
 Data: < f&#226; &#223;           > 08 66 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DF0AE25DC0, 16 bytes long.
 Data: <&#224;e&#226; &#223;           > E0 65 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DF0AE24A50, 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 0x000001DF0AE261D0, 16 bytes long.
 Data: <8 &#225; &#223;           > 38 07 E1 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DF0AE216D0, 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 0x000001DF0AE256E0, 16 bytes long.
 Data: <  &#225; &#223;           > 10 07 E1 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DF0AE26090, 16 bytes long.
 Data: <&#232; &#225; &#223;           > E8 06 E1 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DF0AE25640, 16 bytes long.
 Data: <&#192; &#225; &#223;           > C0 06 E1 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DF0AE25C30, 16 bytes long.
 Data: <  &#225; &#223;           > 98 06 E1 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DF0AE25780, 16 bytes long.
 Data: <p &#225; &#223;           > 70 06 E1 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DF0AE25730, 16 bytes long.
 Data: <H &#225; &#223;           > 48 06 E1 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DF0AE21670, 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 0x000001DF0AE25F50, 16 bytes long.
 Data: <  &#225; &#223;           > 20 06 E1 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DF0AE10620, 320 bytes long.
 Data: <P_&#226; &#223;   p &#226; &#223;   > 50 5F E2 0A DF 01 00 00 70 16 E2 0A DF 01 00 00 
{275} normal block at 0x000001DF0AE25870, 16 bytes long.
 Data: <&#192;e&#226; &#223;           > C0 65 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DF0AE25BE0, 16 bytes long.
 Data: < e&#226; &#223;           > 98 65 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DF0AE20890, 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 0x000001DF0AE253C0, 16 bytes long.
 Data: <pe&#226; &#223;           > 70 65 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DF0AE21190, 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 0x000001DF0AE25E60, 16 bytes long.
 Data: <&#184;d&#226; &#223;           > B8 64 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DF0AE25B90, 16 bytes long.
 Data: < d&#226; &#223;           > 90 64 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DF0AE25B40, 16 bytes long.
 Data: <hd&#226; &#223;           > 68 64 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DF0AE25AF0, 16 bytes long.
 Data: <@d&#226; &#223;           > 40 64 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DF0AE26180, 16 bytes long.
 Data: < d&#226; &#223;           > 18 64 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DF0AE25D70, 16 bytes long.
 Data: <&#240;c&#226; &#223;           > F0 63 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DF0AE25A00, 16 bytes long.
 Data: <@N&#226; &#223;           > 40 4E E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DF0AE24E40, 40 bytes long.
 Data: < Z&#226; &#223;    d&#174; &#223;   > 00 5A E2 0A DF 01 00 00 20 64 AE 0C DF 01 00 00 
{261} normal block at 0x000001DF0AE25E10, 16 bytes long.
 Data: <&#208;c&#226; &#223;           > D0 63 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DF0AE254B0, 16 bytes long.
 Data: <&#168;c&#226; &#223;           > A8 63 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DF0AE20E30, 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 0x000001DF0AE260E0, 16 bytes long.
 Data: < c&#226; &#223;           > 80 63 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DF0AE26380, 992 bytes long.
 Data: <&#224;`&#226; &#223;   0 &#226; &#223;   > E0 60 E2 0A DF 01 00 00 30 0E E2 0A DF 01 00 00 
{93} normal block at 0x000001DF0AE21010, 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 0x000001DF0AE1DE80, 16 bytes long.
 Data: <&#224;I&#226; &#223;           > E0 49 E2 0A DF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001DF0AE249E0, 40 bytes long.
 Data: < &#222;&#225; &#223;     &#226; &#223;   > 80 DE E1 0A DF 01 00 00 10 10 E2 0A DF 01 00 00 
{70} normal block at 0x000001DF0AE1DC00, 16 bytes long.
 Data: < &#234;oh&#247;           > 80 EA 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DF0AE1DF20, 16 bytes long.
 Data: <@&#233;oh&#247;           > 40 E9 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DF0AE1DA20, 16 bytes long.
 Data: <&#248;Wlh&#247;           > F8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DF0AE1DE30, 16 bytes long.
 Data: <&#216;Wlh&#247;           > D8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DF0AE1DD40, 16 bytes long.
 Data: <P lh&#247;           > 50 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DF0AE1D520, 16 bytes long.
 Data: <0 lh&#247;           > 30 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DF0AE1D8E0, 16 bytes long.
 Data: <&#224; lh&#247;           > E0 02 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DF0AE1D200, 16 bytes long.
 Data: <  lh&#247;           > 10 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DF0AE1D250, 16 bytes long.
 Data: <p lh&#247;           > 70 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DF0AE1DED0, 16 bytes long.
 Data: < &#192;jh&#247;           > 18 C0 6A 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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