Task 38631236

Name cdk8_A29_A30_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND8342_0
Workunit 31580356
Created 25 Apr 2026, 20:46:57 UTC
Sent 25 Apr 2026, 20:47:02 UTC
Report deadline 30 Apr 2026, 20:47:02 UTC
Received 26 Apr 2026, 14:04:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 5 hours 16 min 55 sec
CPU time 5 hours 16 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.02 GB
Peak swap size 25.52 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:59:38 (189692): wrapper (7.9.26016): starting
03:59:38 (189692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A30_0.pdb
QB_A29_A30_0.xml
QB_A29_A30.inpcrd
QB_A29_A30_input.yaml
QB_A29_A30.pdb
QB_A29_A30.prmtop
QB_A29_A30_sys.xml
run.bat
run.sh
03:59:41 (189692): Library/usr/bin/tar.exe exited; CPU time 0.046875
03:59:41 (189692): 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\1\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\1\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
09:03:38 (189692): C:/Windows/system32/cmd.exe exited; CPU time 19014.953125
09:03:38 (189692): 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: 472484627 bytes.
Dumping objects ->
{3835319} normal block at 0x0000025C71187E70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x0000025C71187310, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000025C71187540, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x0000025C71187EE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000025C71187B60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x0000025C711C3F40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000025C7114F010, 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) : {3835230} normal block at 0x0000025C6F11D390, 8 bytes long.
 Data: <  xo\   > 00 00 78 6F 5C 02 00 00 
{3834578} normal block at 0x0000025C7114F0C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000025C6F11DE30, 8 bytes long.
 Data: <&#160;H q\   > A0 48 1C 71 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025C6F110D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025C6F1126E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000025C6F126780, 16 bytes long.
 Data: <   o\           > 98 07 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025C6F1260A0, 16 bytes long.
 Data: <p  o\           > 70 07 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025C6F121990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000025C6F126AA0, 16 bytes long.
 Data: <H  o\           > 48 07 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025C6F1265A0, 16 bytes long.
 Data: <   o\           > 20 07 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025C6F126A00, 16 bytes long.
 Data: <&#248;  o\           > F8 06 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025C6F125CE0, 16 bytes long.
 Data: <&#208;  o\           > D0 06 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025C6F1241E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000025C6F125DD0, 16 bytes long.
 Data: <&#168;	 o\           > A8 09 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025C6F121930, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000025C6F126910, 16 bytes long.
 Data: < 	 o\           > 80 09 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025C6F1268C0, 16 bytes long.
 Data: <X	 o\           > 58 09 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025C6F1266E0, 16 bytes long.
 Data: <0	 o\           > 30 09 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025C6F126280, 16 bytes long.
 Data: < 	 o\           > 08 09 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025C6F125F60, 16 bytes long.
 Data: <&#224;  o\           > E0 08 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025C6F126370, 16 bytes long.
 Data: <&#184;  o\           > B8 08 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025C6F121390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000025C6F126000, 16 bytes long.
 Data: <   o\           > 90 08 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025C6F120890, 320 bytes long.
 Data: < ` o\      o\   > 00 60 12 6F 5C 02 00 00 90 13 12 6F 5C 02 00 00 
{276} normal block at 0x0000025C6F125FB0, 16 bytes long.
 Data: <&#176;  o\           > B0 06 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025C6F1269B0, 16 bytes long.
 Data: <   o\           > 88 06 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025C6F1218D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000025C6F126550, 16 bytes long.
 Data: <`  o\           > 60 06 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025C6F120D30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000025C6F125F10, 16 bytes long.
 Data: <&#168;  o\           > A8 05 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025C6F126BE0, 16 bytes long.
 Data: <   o\           > 80 05 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025C6F125E70, 16 bytes long.
 Data: <X  o\           > 58 05 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025C6F1260F0, 16 bytes long.
 Data: <0  o\           > 30 05 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025C6F126500, 16 bytes long.
 Data: <   o\           > 08 05 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025C6F1261E0, 16 bytes long.
 Data: <&#224;  o\           > E0 04 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025C6F126460, 16 bytes long.
 Data: <&#192;B o\           > C0 42 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025C6F1242C0, 40 bytes long.
 Data: <`d o\   @? q\   > 60 64 12 6F 5C 02 00 00 40 3F 1C 71 5C 02 00 00 
{262} normal block at 0x0000025C6F1267D0, 16 bytes long.
 Data: <&#192;  o\           > C0 04 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025C6F126A50, 16 bytes long.
 Data: <   o\           > 98 04 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025C6F121270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000025C6F126960, 16 bytes long.
 Data: <p  o\           > 70 04 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025C6F120470, 992 bytes long.
 Data: <`i o\   p  o\   > 60 69 12 6F 5C 02 00 00 70 12 12 6F 5C 02 00 00 
{94} normal block at 0x0000025C6F121570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000025C6F11D6B0, 16 bytes long.
 Data: <@F o\           > 40 46 12 6F 5C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000025C6F124640, 40 bytes long.
 Data: <&#176;&#214; o\   p  o\   > B0 D6 11 6F 5C 02 00 00 70 15 12 6F 5C 02 00 00 
{71} normal block at 0x0000025C6F11D610, 16 bytes long.
 Data: < &#234;kg&#246;           > 80 EA 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025C6F11D340, 16 bytes long.
 Data: <@&#233;kg&#246;           > 40 E9 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025C6F11D200, 16 bytes long.
 Data: <&#248;Whg&#246;           > F8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025C6F11D570, 16 bytes long.
 Data: <&#216;Whg&#246;           > D8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025C6F11DB60, 16 bytes long.
 Data: <P hg&#246;           > 50 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025C6F11D110, 16 bytes long.
 Data: <0 hg&#246;           > 30 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025C6F11D3E0, 16 bytes long.
 Data: <&#224; hg&#246;           > E0 02 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025C6F11D7F0, 16 bytes long.
 Data: <  hg&#246;           > 10 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025C6F11D700, 16 bytes long.
 Data: <p hg&#246;           > 70 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025C6F11D890, 16 bytes long.
 Data: < &#192;fg&#246;           > 18 C0 66 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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