Task 38628519

Name cdk8_A22_A12_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND3201_0
Workunit 31578144
Created 24 Apr 2026, 19:31:14 UTC
Sent 24 Apr 2026, 19:31:30 UTC
Report deadline 29 Apr 2026, 19:31:30 UTC
Received 25 Apr 2026, 7:51:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 6 hours 5 min 2 sec
CPU time 5 hours 11 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 979.61 MB
Peak swap size 7.65 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:46:42 (12076): wrapper (7.9.26016): starting
18:46:42 (12076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A12_0.pdb
QB_A22_A12_0.xml
QB_A22_A12.inpcrd
QB_A22_A12_input.yaml
QB_A22_A12.pdb
QB_A22_A12.prmtop
QB_A22_A12_sys.xml
run.bat
run.sh
18:46:46 (12076): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:46:46 (12076): 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\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 'C:\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
00:50:51 (12076): C:/Windows/system32/cmd.exe exited; CPU time 18718.156250
00:50:51 (12076): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 325308927 bytes.
Dumping objects ->
{3835649} normal block at 0x000002C2595A41D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x000002C257956380, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x000002C2579562A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x000002C257956230, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x000002C257956000, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x000002C25951C920, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x000002C257954630, 155 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) : {3835560} normal block at 0x000002C25794E110, 8 bytes long.
 Data: <  &#205;W&#194;   > 00 00 CD 57 C2 02 00 00 
{3834734} normal block at 0x000002C257954550, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002C25794DE90, 8 bytes long.
 Data: <&#240;JWY&#194;   > F0 4A 57 59 C2 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002C2579412C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002C257941E00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002C2579565C0, 16 bytes long.
 Data: <Xx&#149;W&#194;           > 58 78 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C257957240, 16 bytes long.
 Data: <0x&#149;W&#194;           > 30 78 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C25794FE60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002C257956BB0, 16 bytes long.
 Data: < x&#149;W&#194;           > 08 78 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C257956A70, 16 bytes long.
 Data: <&#224;w&#149;W&#194;           > E0 77 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C257956A20, 16 bytes long.
 Data: <&#184;w&#149;W&#194;           > B8 77 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C2579567A0, 16 bytes long.
 Data: < w&#149;W&#194;           > 90 77 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C257955F90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002C2579573D0, 16 bytes long.
 Data: <&#168;&#239;&#147;W&#194;           > A8 EF 93 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C257950220, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002C257956F70, 16 bytes long.
 Data: < &#239;&#147;W&#194;           > 80 EF 93 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C257956700, 16 bytes long.
 Data: <X&#239;&#147;W&#194;           > 58 EF 93 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C2579571F0, 16 bytes long.
 Data: <0&#239;&#147;W&#194;           > 30 EF 93 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C257956D90, 16 bytes long.
 Data: < &#239;&#147;W&#194;           > 08 EF 93 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C257956FC0, 16 bytes long.
 Data: <&#224;&#238;&#147;W&#194;           > E0 EE 93 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C257957150, 16 bytes long.
 Data: <&#184;&#238;&#147;W&#194;           > B8 EE 93 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C25794F9E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002C257957010, 16 bytes long.
 Data: < &#238;&#147;W&#194;           > 90 EE 93 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C25793EE90, 320 bytes long.
 Data: < p&#149;W&#194;   &#224;&#249;&#148;W&#194;   > 10 70 95 57 C2 02 00 00 E0 F9 94 57 C2 02 00 00 
{277} normal block at 0x000002C257956610, 16 bytes long.
 Data: <pw&#149;W&#194;           > 70 77 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C2579566B0, 16 bytes long.
 Data: <Hw&#149;W&#194;           > 48 77 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C25794F7A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002C257956AC0, 16 bytes long.
 Data: < w&#149;W&#194;           > 20 77 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C2579501C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002C257956B60, 16 bytes long.
 Data: <hv&#149;W&#194;           > 68 76 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C257956890, 16 bytes long.
 Data: <@v&#149;W&#194;           > 40 76 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C2579572E0, 16 bytes long.
 Data: < v&#149;W&#194;           > 18 76 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C257957100, 16 bytes long.
 Data: <&#240;u&#149;W&#194;           > F0 75 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C257956840, 16 bytes long.
 Data: <&#200;u&#149;W&#194;           > C8 75 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C257956980, 16 bytes long.
 Data: <&#160;u&#149;W&#194;           > A0 75 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C257957380, 16 bytes long.
 Data: <&#240;c&#149;W&#194;           > F0 63 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C2579563F0, 40 bytes long.
 Data: < s&#149;W&#194;    &#201;QY&#194;   > 80 73 95 57 C2 02 00 00 20 C9 51 59 C2 02 00 00 
{263} normal block at 0x000002C2579567F0, 16 bytes long.
 Data: < u&#149;W&#194;           > 80 75 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C2579571A0, 16 bytes long.
 Data: <Xu&#149;W&#194;           > 58 75 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C25794FDA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002C2579570B0, 16 bytes long.
 Data: <0u&#149;W&#194;           > 30 75 95 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C257957530, 992 bytes long.
 Data: <&#176;p&#149;W&#194;   &#160;&#253;&#148;W&#194;   > B0 70 95 57 C2 02 00 00 A0 FD 94 57 C2 02 00 00 
{95} normal block at 0x000002C25794F920, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002C25794DFD0, 16 bytes long.
 Data: <&#208;)&#148;W&#194;           > D0 29 94 57 C2 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002C2579429D0, 40 bytes long.
 Data: <&#208;&#223;&#148;W&#194;    &#249;&#148;W&#194;   > D0 DF 94 57 C2 02 00 00 20 F9 94 57 C2 02 00 00 
{72} normal block at 0x000002C25794D8F0, 16 bytes long.
 Data: < &#234;{&#229;&#246;           > 80 EA 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C25794D440, 16 bytes long.
 Data: <@&#233;{&#229;&#246;           > 40 E9 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C25794D210, 16 bytes long.
 Data: <&#248;Wx&#229;&#246;           > F8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C25794D710, 16 bytes long.
 Data: <&#216;Wx&#229;&#246;           > D8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C25794DB20, 16 bytes long.
 Data: <P x&#229;&#246;           > 50 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C25794D8A0, 16 bytes long.
 Data: <0 x&#229;&#246;           > 30 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C25794DD50, 16 bytes long.
 Data: <&#224; x&#229;&#246;           > E0 02 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C25794D6C0, 16 bytes long.
 Data: <  x&#229;&#246;           > 10 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C25794DD00, 16 bytes long.
 Data: <p x&#229;&#246;           > 70 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C25794D490, 16 bytes long.
 Data: < &#192;v&#229;&#246;           > 18 C0 76 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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