Task 38584648

Name PFKFB3_A02_A14_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND7678_0
Workunit 31548191
Created 17 Dec 2025, 20:07:30 UTC
Sent 17 Dec 2025, 20:07:34 UTC
Report deadline 22 Dec 2025, 20:07:34 UTC
Received 18 Dec 2025, 11:47:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621582
Run time 15 hours 33 min 7 sec
CPU time 12 hours 31 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,297.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 761.08 MB
Peak swap size 6.84 GB
Peak disk usage 3.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:11:02 (45448): wrapper (7.9.26016): starting
21:11:02 (45448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14_equil.pdb
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14_mdlambda.pdb
QB_A02_A14_min.pdb
QB_A02_A14_npt.pdb
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
QB_A02_A14_therm.pdb
run.bat
run.sh
21:11:06 (45448): Library/usr/bin/tar.exe exited; CPU time 0.031250
21:11:06 (45448): 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\11\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\11\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
12:41:59 (45448): C:/Windows/system32/cmd.exe exited; CPU time 45073.828125
12:41:59 (45448): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 1481506915 bytes.
Dumping objects ->
{3835292} normal block at 0x000001900731AE20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x000001900731ABF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000001900731A3A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835259} normal block at 0x000001900731AF70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x00000190055C6380, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835217} normal block at 0x00000190072C8690, 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) : {3835204} normal block at 0x00000190055BBF90, 8 bytes long.
 Data: <  &#181;     > 00 00 B5 05 90 01 00 00 
{3833983} normal block at 0x00000190055BC9E0, 8 bytes long.
 Data: <p&#232;Z     > 70 E8 5A 05 90 01 00 00 
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x00000190055B2160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000190055B29F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{307} normal block at 0x00000190055C7770, 16 bytes long.
 Data: <X&#138;\             > 58 8A 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x00000190055C81C0, 16 bytes long.
 Data: <0&#138;\             > 30 8A 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000190055C0D00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{304} normal block at 0x00000190055C7A40, 16 bytes long.
 Data: < &#138;\             > 08 8A 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000190055C8170, 16 bytes long.
 Data: <&#224;&#137;\             > E0 89 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000190055C79F0, 16 bytes long.
 Data: <&#184;&#137;\             > B8 89 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000190055C8080, 16 bytes long.
 Data: < &#137;\             > 90 89 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000190055C6150, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{299} normal block at 0x00000190055C7F40, 16 bytes long.
 Data: <&#200; [             > C8 03 5B 05 90 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000190055C11E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{297} normal block at 0x00000190055C7C70, 16 bytes long.
 Data: <&#160; [             > A0 03 5B 05 90 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000190055C86C0, 16 bytes long.
 Data: <x [             > 78 03 5B 05 90 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000190055C8260, 16 bytes long.
 Data: <P [             > 50 03 5B 05 90 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000190055C8210, 16 bytes long.
 Data: <( [             > 28 03 5B 05 90 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000190055C7EA0, 16 bytes long.
 Data: <  [             > 00 03 5B 05 90 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000190055C7C20, 16 bytes long.
 Data: <&#216; [             > D8 02 5B 05 90 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000190055C19C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{289} normal block at 0x00000190055C8580, 16 bytes long.
 Data: <&#176; [             > B0 02 5B 05 90 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000190055B02B0, 320 bytes long.
 Data: < &#133;\     &#192; \     > 80 85 5C 05 90 01 00 00 C0 19 5C 05 90 01 00 00 
{287} normal block at 0x00000190055C7E00, 16 bytes long.
 Data: <p&#137;\             > 70 89 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000190055C7DB0, 16 bytes long.
 Data: <H&#137;\             > 48 89 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000190055C1180, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{284} normal block at 0x00000190055C7950, 16 bytes long.
 Data: < &#137;\             > 20 89 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000190055C1960, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{282} normal block at 0x00000190055C8530, 16 bytes long.
 Data: <h \             > 68 88 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000190055C8300, 16 bytes long.
 Data: <@ \             > 40 88 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000190055C85D0, 16 bytes long.
 Data: <  \             > 18 88 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000190055C84E0, 16 bytes long.
 Data: <&#240;&#135;\             > F0 87 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000190055C7F90, 16 bytes long.
 Data: <&#200;&#135;\             > C8 87 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000190055C8030, 16 bytes long.
 Data: <&#160;&#135;\             > A0 87 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000190055C8120, 16 bytes long.
 Data: <&#240;\\             > F0 5C 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000190055C5CF0, 40 bytes long.
 Data: <  \      &#134;,     > 20 81 5C 05 90 01 00 00 90 86 2C 07 90 01 00 00 
{273} normal block at 0x00000190055C7BD0, 16 bytes long.
 Data: < &#135;\             > 80 87 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000190055C7D60, 16 bytes long.
 Data: <X&#135;\             > 58 87 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000190055C1900, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{270} normal block at 0x00000190055C7EF0, 16 bytes long.
 Data: <0&#135;\             > 30 87 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000190055C8730, 992 bytes long.
 Data: <&#240;~\       \     > F0 7E 5C 05 90 01 00 00 00 19 5C 05 90 01 00 00 
{105} normal block at 0x00000190055C1A20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{104} normal block at 0x00000190055BC2B0, 16 bytes long.
 Data: < c\             > 10 63 5C 05 90 01 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x00000190055C6310, 40 bytes long.
 Data: <&#176;&#194;[       \     > B0 C2 5B 05 90 01 00 00 20 1A 5C 05 90 01 00 00 
{82} normal block at 0x00000190055BC7B0, 16 bytes long.
 Data: < &#234;&#169; &#247;           > 80 EA A9 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000190055BBD60, 16 bytes long.
 Data: <@&#233;&#169; &#247;           > 40 E9 A9 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000190055BCA80, 16 bytes long.
 Data: <&#248;W&#166; &#247;           > F8 57 A6 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000190055BCC60, 16 bytes long.
 Data: <&#216;W&#166; &#247;           > D8 57 A6 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000190055BC990, 16 bytes long.
 Data: <P &#166; &#247;           > 50 04 A6 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000190055BC350, 16 bytes long.
 Data: <0 &#166; &#247;           > 30 04 A6 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000190055BC4E0, 16 bytes long.
 Data: <&#224; &#166; &#247;           > E0 02 A6 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000190055BC170, 16 bytes long.
 Data: <  &#166; &#247;           > 10 04 A6 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000190055BC760, 16 bytes long.
 Data: <p &#166; &#247;           > 70 04 A6 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000190055BBFE0, 16 bytes long.
 Data: < &#192;&#164; &#247;           > 18 C0 A4 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra