Task 38582977

Name PFKFB3_A09_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND8294_0
Workunit 31547194
Created 13 Dec 2025, 16:16:19 UTC
Sent 13 Dec 2025, 16:16:23 UTC
Report deadline 18 Dec 2025, 16:16:23 UTC
Received 13 Dec 2025, 21:37:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644869
Run time 5 hours 14 min 59 sec
CPU time 5 hours 14 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,877.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 758.44 MB
Peak swap size 10.08 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:22:31 (41060): wrapper (7.9.26016): starting
11:22:31 (41060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
11:22:32 (41060): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:22:32 (41060): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:36:03 (41060): C:/Windows/system32/cmd.exe exited; CPU time 18899.812500
16:36:03 (41060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 404278329 bytes.
Dumping objects ->
{3835195} normal block at 0x00000237AE86BB50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x00000237ACCA3D50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x00000237ACCA3CE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x00000237ACCA3C00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x00000237ACCA39D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x00000237AE8B6F20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835107} normal block at 0x00000237ACC9D2D0, 8 bytes long.
 Data: <  &#194;&#172;7   > 00 00 C2 AC 37 02 00 00 
{3833957} normal block at 0x00000237ACC9D0A0, 8 bytes long.
 Data: < -&#145;&#174;7   > 80 2D 91 AE 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000237ACC91C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000237ACC90260, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000237ACCA48E0, 16 bytes long.
 Data: <(V&#202;&#172;7           > 28 56 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000237ACCA4C50, 16 bytes long.
 Data: < V&#202;&#172;7           > 00 56 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000237ACCA14E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000237ACCA4890, 16 bytes long.
 Data: <&#216;U&#202;&#172;7           > D8 55 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000237ACCA4B10, 16 bytes long.
 Data: <&#176;U&#202;&#172;7           > B0 55 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000237ACCA4840, 16 bytes long.
 Data: < U&#202;&#172;7           > 88 55 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000237ACCA4750, 16 bytes long.
 Data: <`U&#202;&#172;7           > 60 55 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000237ACCA3DC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000237ACCA47A0, 16 bytes long.
 Data: < &#236;&#200;&#172;7           > 18 EC C8 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000237ACCA10C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000237ACCA4700, 16 bytes long.
 Data: <&#240;&#235;&#200;&#172;7           > F0 EB C8 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000237ACCA4C00, 16 bytes long.
 Data: <&#200;&#235;&#200;&#172;7           > C8 EB C8 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000237ACCA4660, 16 bytes long.
 Data: <&#160;&#235;&#200;&#172;7           > A0 EB C8 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000237ACCA4570, 16 bytes long.
 Data: <x&#235;&#200;&#172;7           > 78 EB C8 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000237ACCA4520, 16 bytes long.
 Data: <P&#235;&#200;&#172;7           > 50 EB C8 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000237ACCA4AC0, 16 bytes long.
 Data: <(&#235;&#200;&#172;7           > 28 EB C8 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000237ACCA0CA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000237ACCA4340, 16 bytes long.
 Data: < &#235;&#200;&#172;7           > 00 EB C8 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000237ACC8EB00, 320 bytes long.
 Data: <@C&#202;&#172;7   &#160; &#202;&#172;7   > 40 43 CA AC 37 02 00 00 A0 0C CA AC 37 02 00 00 
{274} normal block at 0x00000237ACCA51A0, 16 bytes long.
 Data: <@U&#202;&#172;7           > 40 55 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000237ACCA46B0, 16 bytes long.
 Data: < U&#202;&#172;7           > 18 55 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000237ACCA0DC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000237ACCA44D0, 16 bytes long.
 Data: <&#240;T&#202;&#172;7           > F0 54 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000237ACCA1360, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000237ACCA4ED0, 16 bytes long.
 Data: <8T&#202;&#172;7           > 38 54 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000237ACCA5100, 16 bytes long.
 Data: < T&#202;&#172;7           > 10 54 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000237ACCA5240, 16 bytes long.
 Data: <&#232;S&#202;&#172;7           > E8 53 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000237ACCA47F0, 16 bytes long.
 Data: <&#192;S&#202;&#172;7           > C0 53 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000237ACCA4430, 16 bytes long.
 Data: < S&#202;&#172;7           > 98 53 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000237ACCA4F20, 16 bytes long.
 Data: <pS&#202;&#172;7           > 70 53 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000237ACCA49D0, 16 bytes long.
 Data: < 8&#202;&#172;7           > 10 38 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000237ACCA3810, 40 bytes long.
 Data: <&#208;I&#202;&#172;7    o&#139;&#174;7   > D0 49 CA AC 37 02 00 00 20 6F 8B AE 37 02 00 00 
{260} normal block at 0x00000237ACCA5290, 16 bytes long.
 Data: <PS&#202;&#172;7           > 50 53 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000237ACCA4480, 16 bytes long.
 Data: <(S&#202;&#172;7           > 28 53 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000237ACCA1240, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000237ACCA43E0, 16 bytes long.
 Data: < S&#202;&#172;7           > 00 53 CA AC 37 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000237ACCA5300, 992 bytes long.
 Data: <&#224;C&#202;&#172;7   @ &#202;&#172;7   > E0 43 CA AC 37 02 00 00 40 12 CA AC 37 02 00 00 
{92} normal block at 0x00000237ACCA11E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000237ACC9D280, 16 bytes long.
 Data: < &#197;&#200;&#172;7           > 90 C5 C8 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000237ACC8C590, 40 bytes long.
 Data: < &#210;&#201;&#172;7   &#224; &#202;&#172;7   > 80 D2 C9 AC 37 02 00 00 E0 11 CA AC 37 02 00 00 
{69} normal block at 0x00000237ACC9D3C0, 16 bytes long.
 Data: < &#234;* &#246;           > 80 EA 2A 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000237ACC9DC80, 16 bytes long.
 Data: <@&#233;* &#246;           > 40 E9 2A 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000237ACC9D4B0, 16 bytes long.
 Data: <&#248;W' &#246;           > F8 57 27 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000237ACC9DAF0, 16 bytes long.
 Data: <&#216;W' &#246;           > D8 57 27 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000237ACC9DCD0, 16 bytes long.
 Data: <P ' &#246;           > 50 04 27 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000237ACC9D6E0, 16 bytes long.
 Data: <0 ' &#246;           > 30 04 27 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000237ACC9D230, 16 bytes long.
 Data: <&#224; ' &#246;           > E0 02 27 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000237ACC9D190, 16 bytes long.
 Data: <  ' &#246;           > 10 04 27 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000237ACC9D1E0, 16 bytes long.
 Data: <p ' &#246;           > 70 04 27 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000237ACC9D5F0, 16 bytes long.
 Data: < &#192;% &#246;           > 18 C0 25 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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