Task 38637447

Name cdk8_A16_A31_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-5-6-RND0821_1
Workunit 31585446
Created 29 Apr 2026, 16:14:39 UTC
Sent 29 Apr 2026, 16:14:55 UTC
Report deadline 4 May 2026, 16:14:55 UTC
Received 30 Apr 2026, 0:43:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 561721
Run time 7 hours 37 min 2 sec
CPU time 7 hours 37 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,148.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 975.50 MB
Peak swap size 17.90 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
19:13:14 (11476): wrapper (7.9.26016): starting
19:13:14 (11476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
19:13:16 (11476): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:13:16 (11476): 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\38\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\38\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
02:41:49 (11476): C:/Windows/system32/cmd.exe exited; CPU time 27422.015625
02:41:49 (11476): 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: 396891395 bytes.
Dumping objects ->
{3835628} normal block at 0x000001FF4C827BE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x000001FF4C827CC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000001FF4C827710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x000001FF4C827FD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x000001FF4C827B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x000001FF4E6E6900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001FF4E6FDDA0, 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) : {3835539} normal block at 0x000001FF4C7F7B40, 8 bytes long.
 Data: <  yL    > 00 00 79 4C FF 01 00 00 
{3834719} normal block at 0x000001FF4E6FDF00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001FF4C7F7AA0, 8 bytes long.
 Data: < 'tN    > 90 27 74 4E FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001FF4C803370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001FF4C7EB710, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001FF4C804C70, 16 bytes long.
 Data: <hT L            > 68 54 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FF4C804C20, 16 bytes long.
 Data: <@T L            > 40 54 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FF4C7FCDC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001FF4C804A90, 16 bytes long.
 Data: < T L            > 18 54 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FF4C804B30, 16 bytes long.
 Data: <&#240;S L            > F0 53 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FF4C8049F0, 16 bytes long.
 Data: <&#200;S L            > C8 53 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FF4C805080, 16 bytes long.
 Data: <&#160;S L            > A0 53 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FF4C7FE100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001FF4C804360, 16 bytes long.
 Data: <&#168;]~L            > A8 5D 7E 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FF4C7FC280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001FF4C804860, 16 bytes long.
 Data: < ]~L            > 80 5D 7E 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FF4C804AE0, 16 bytes long.
 Data: <X]~L            > 58 5D 7E 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FF4C8049A0, 16 bytes long.
 Data: <0]~L            > 30 5D 7E 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FF4C804450, 16 bytes long.
 Data: < ]~L            > 08 5D 7E 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FF4C804630, 16 bytes long.
 Data: <&#224;\~L            > E0 5C 7E 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FF4C804310, 16 bytes long.
 Data: <&#184;\~L            > B8 5C 7E 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FF4C7FC4C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001FF4C804900, 16 bytes long.
 Data: < \~L            > 90 5C 7E 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FF4C7E5C90, 320 bytes long.
 Data: < I L    &#192;&#196; L    > 00 49 80 4C FF 01 00 00 C0 C4 7F 4C FF 01 00 00 
{279} normal block at 0x000001FF4C804F40, 16 bytes long.
 Data: < S L            > 80 53 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FF4C804540, 16 bytes long.
 Data: <XS L            > 58 53 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FF4C7FCEE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001FF4C804E50, 16 bytes long.
 Data: <0S L            > 30 53 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FF4C7FD060, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001FF4C804E00, 16 bytes long.
 Data: <xR L            > 78 52 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FF4C804F90, 16 bytes long.
 Data: <PR L            > 50 52 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FF4C8045E0, 16 bytes long.
 Data: <(R L            > 28 52 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FF4C804D60, 16 bytes long.
 Data: < R L            > 00 52 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FF4C804FE0, 16 bytes long.
 Data: <&#216;Q L            > D8 51 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FF4C805030, 16 bytes long.
 Data: <&#176;Q L            > B0 51 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FF4C8046D0, 16 bytes long.
 Data: < &#224; L            > 90 E0 7F 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FF4C7FE090, 40 bytes long.
 Data: <&#208;F L     inN    > D0 46 80 4C FF 01 00 00 00 69 6E 4E FF 01 00 00 
{265} normal block at 0x000001FF4C804A40, 16 bytes long.
 Data: < Q L            > 90 51 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FF4C804EA0, 16 bytes long.
 Data: <hQ L            > 68 51 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FF4C7FC460, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001FF4C804D10, 16 bytes long.
 Data: <@Q L            > 40 51 80 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FF4C805140, 992 bytes long.
 Data: < M L    `&#196; L    > 10 4D 80 4C FF 01 00 00 60 C4 7F 4C FF 01 00 00 
{97} normal block at 0x000001FF4C7FCAC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001FF4C7F7550, 16 bytes long.
 Data: < &#224; L            > 20 E0 7F 4C FF 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001FF4C7FE020, 40 bytes long.
 Data: <Pu L    &#192;&#202; L    > 50 75 7F 4C FF 01 00 00 C0 CA 7F 4C FF 01 00 00 
{74} normal block at 0x000001FF4C7F80E0, 16 bytes long.
 Data: < &#234;&#190;@&#246;           > 80 EA BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FF4C7F8220, 16 bytes long.
 Data: <@&#233;&#190;@&#246;           > 40 E9 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FF4C7F8090, 16 bytes long.
 Data: <&#248;W&#187;@&#246;           > F8 57 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FF4C7F7BE0, 16 bytes long.
 Data: <&#216;W&#187;@&#246;           > D8 57 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FF4C7F81D0, 16 bytes long.
 Data: <P &#187;@&#246;           > 50 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FF4C7F79B0, 16 bytes long.
 Data: <0 &#187;@&#246;           > 30 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FF4C7F7870, 16 bytes long.
 Data: <&#224; &#187;@&#246;           > E0 02 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FF4C7F7730, 16 bytes long.
 Data: <  &#187;@&#246;           > 10 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FF4C7F75F0, 16 bytes long.
 Data: <p &#187;@&#246;           > 70 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FF4C7F8180, 16 bytes long.
 Data: < &#192;&#185;@&#246;           > 18 C0 B9 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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