Task 38583351

Name PFKFB3_A14_A08_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND8001_0
Workunit 31547496
Created 14 Dec 2025, 2:13:07 UTC
Sent 14 Dec 2025, 2:13:10 UTC
Report deadline 19 Dec 2025, 2:13:10 UTC
Received 17 Dec 2025, 20:06:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641034
Run time 1 days 19 hours 45 min 54 sec
CPU time 1 days 19 hours 45 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,317.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 778.77 MB
Peak swap size 9.83 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:16:25 (13984): wrapper (7.9.26016): starting
21:16:25 (13984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A08_0.pdb
QB_A14_A08_0.xml
QB_A14_A08_equil.pdb
QB_A14_A08.inpcrd
QB_A14_A08_input.yaml
QB_A14_A08_mdlambda.pdb
QB_A14_A08_min.pdb
QB_A14_A08_npt.pdb
QB_A14_A08.pdb
QB_A14_A08.prmtop
QB_A14_A08_sys.xml
QB_A14_A08_therm.pdb
run.bat
run.sh
21:16:29 (13984): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:16:29 (13984): 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\24\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\24\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:52:07 (13984): C:/Windows/system32/cmd.exe exited; CPU time 157554.015625
16:52:07 (13984): called boinc_finish(0)
0 bytes in 0 Free Blocks.
534 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: 2060090289 bytes.
Dumping objects ->
{3835543} normal block at 0x000001986EA0B830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001986CD80920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835521} normal block at 0x000001986CD80DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835510} normal block at 0x000001986CD80AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000001986CD80840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835468} normal block at 0x000001986EA533A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x000001986CDDA220, 139 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) : {3835453} normal block at 0x000001986CD77A00, 8 bytes long.
 Data: <  &#208;l    > 00 00 D0 6C 98 01 00 00 
{3834673} normal block at 0x000001986CDDA7D0, 139 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001986CD774B0, 8 bytes long.
 Data: <&#224;&#194;&#166;n    > E0 C2 A6 6E 98 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001986CD81130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001986CD6B930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001986CD81FE0, 16 bytes long.
 Data: <8F&#216;l            > 38 46 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001986CD82170, 16 bytes long.
 Data: < F&#216;l            > 10 46 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001986CD7DC90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001986CD824E0, 16 bytes long.
 Data: <&#232;E&#216;l            > E8 45 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001986CD82B20, 16 bytes long.
 Data: <&#192;E&#216;l            > C0 45 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001986CD82300, 16 bytes long.
 Data: < E&#216;l            > 98 45 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001986CD82080, 16 bytes long.
 Data: <pE&#216;l            > 70 45 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001986CD80760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001986CD82940, 16 bytes long.
 Data: <&#248;\&#214;l            > F8 5C D6 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001986CD7DA50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001986CD82710, 16 bytes long.
 Data: <&#208;\&#214;l            > D0 5C D6 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001986CD81F90, 16 bytes long.
 Data: <&#168;\&#214;l            > A8 5C D6 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001986CD81F40, 16 bytes long.
 Data: < \&#214;l            > 80 5C D6 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001986CD82E90, 16 bytes long.
 Data: <X\&#214;l            > 58 5C D6 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001986CD82120, 16 bytes long.
 Data: <0\&#214;l            > 30 5C D6 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001986CD82AD0, 16 bytes long.
 Data: < \&#214;l            > 08 5C D6 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001986CD7D810, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001986CD82A30, 16 bytes long.
 Data: <&#224;[&#214;l            > E0 5B D6 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001986CD65BE0, 320 bytes long.
 Data: <0*&#216;l     &#216;&#215;l    > 30 2A D8 6C 98 01 00 00 10 D8 D7 6C 98 01 00 00 
{266} normal block at 0x000001986CD828F0, 16 bytes long.
 Data: <PE&#216;l            > 50 45 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001986CD82E40, 16 bytes long.
 Data: <(E&#216;l            > 28 45 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001986CD7E590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001986CD826C0, 16 bytes long.
 Data: < E&#216;l            > 00 45 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001986CD7DF90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001986CD82440, 16 bytes long.
 Data: <HD&#216;l            > 48 44 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001986CD82670, 16 bytes long.
 Data: < D&#216;l            > 20 44 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001986CD82620, 16 bytes long.
 Data: <&#248;C&#216;l            > F8 43 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001986CD82C10, 16 bytes long.
 Data: <&#208;C&#216;l            > D0 43 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001986CD82DF0, 16 bytes long.
 Data: <&#168;C&#216;l            > A8 43 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001986CD82DA0, 16 bytes long.
 Data: < C&#216;l            > 80 43 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001986CD829E0, 16 bytes long.
 Data: <&#160; &#216;l            > A0 0C D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001986CD80CA0, 40 bytes long.
 Data: <&#224;)&#216;l    &#160;3&#165;n    > E0 29 D8 6C 98 01 00 00 A0 33 A5 6E 98 01 00 00 
{252} normal block at 0x000001986CD82BC0, 16 bytes long.
 Data: <`C&#216;l            > 60 43 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001986CD82A80, 16 bytes long.
 Data: <8C&#216;l            > 38 43 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001986CD7E170, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001986CD82850, 16 bytes long.
 Data: < C&#216;l            > 10 43 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001986CD84310, 992 bytes long.
 Data: <P(&#216;l    p&#225;&#215;l    > 50 28 D8 6C 98 01 00 00 70 E1 D7 6C 98 01 00 00 
{84} normal block at 0x000001986CD7E410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001986CD77C30, 16 bytes long.
 Data: <&#176; &#216;l            > B0 08 D8 6C 98 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001986CD808B0, 40 bytes long.
 Data: <0|&#215;l     &#228;&#215;l    > 30 7C D7 6C 98 01 00 00 10 E4 D7 6C 98 01 00 00 
{61} normal block at 0x000001986CD77820, 16 bytes long.
 Data: < &#234;Zv&#247;           > 80 EA 5A 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001986CD77550, 16 bytes long.
 Data: <@&#233;Zv&#247;           > 40 E9 5A 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001986CD77780, 16 bytes long.
 Data: <&#248;WWv&#247;           > F8 57 57 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001986CD777D0, 16 bytes long.
 Data: <&#216;WWv&#247;           > D8 57 57 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001986CD77730, 16 bytes long.
 Data: <P Wv&#247;           > 50 04 57 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001986CD77FF0, 16 bytes long.
 Data: <0 Wv&#247;           > 30 04 57 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001986CD779B0, 16 bytes long.
 Data: <&#224; Wv&#247;           > E0 02 57 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001986CD776E0, 16 bytes long.
 Data: <  Wv&#247;           > 10 04 57 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001986CD775F0, 16 bytes long.
 Data: <p Wv&#247;           > 70 04 57 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001986CD77410, 16 bytes long.
 Data: < &#192;Uv&#247;           > 18 C0 55 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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