Task 38582432

Name PFKFB3_A01_A16_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND6391_0
Workunit 31546747
Created 13 Dec 2025, 4:29:35 UTC
Sent 13 Dec 2025, 4:29:41 UTC
Report deadline 18 Dec 2025, 4:29:41 UTC
Received 13 Dec 2025, 12:16:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630191
Run time 7 hours 41 min 30 sec
CPU time 7 hours 33 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,396.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 829.85 MB
Peak swap size 13.04 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:32:06 (91348): wrapper (7.9.26016): starting
23:32:06 (91348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A16_0.pdb
QB_A01_A16_0.xml
QB_A01_A16_equil.pdb
QB_A01_A16.inpcrd
QB_A01_A16_input.yaml
QB_A01_A16_mdlambda.pdb
QB_A01_A16_min.pdb
QB_A01_A16_npt.pdb
QB_A01_A16.pdb
QB_A01_A16.prmtop
QB_A01_A16_sys.xml
QB_A01_A16_therm.pdb
run.bat
run.sh
23:32:10 (91348): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:32:10 (91348): 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\26\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\26\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
07:12:25 (91348): C:/Windows/system32/cmd.exe exited; CPU time 27213.937500
07:12:25 (91348): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 581324849 bytes.
Dumping objects ->
{3835556} normal block at 0x00000211CF39EDE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x00000211CD6466C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x00000211CD646490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835523} normal block at 0x00000211CD646500, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x00000211CD646420, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835481} normal block at 0x00000211CF3E71D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x00000211CD69EEF0, 140 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) : {3835467} normal block at 0x00000211CD63E530, 8 bytes long.
 Data: <  ^&#205;    > 00 00 5E CD 11 02 00 00 
{3834707} normal block at 0x00000211CD69F230, 140 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 0x00000211CD63E710, 8 bytes long.
 Data: <&#240;&#233;b&#205;    > F0 E9 62 CD 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000211CD632380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000211CD632FF0, 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 0x00000211CD647860, 16 bytes long.
 Data: <&#200; d&#205;            > C8 80 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000211CD647810, 16 bytes long.
 Data: <&#160; d&#205;            > A0 80 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000211CD640CC0, 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 0x00000211CD6477C0, 16 bytes long.
 Data: <x d&#205;            > 78 80 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000211CD647590, 16 bytes long.
 Data: <P d&#205;            > 50 80 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000211CD646D20, 16 bytes long.
 Data: <( d&#205;            > 28 80 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000211CD646CD0, 16 bytes long.
 Data: <  d&#205;            > 00 80 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000211CD646570, 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 0x00000211CD647720, 16 bytes long.
 Data: <&#200;jd&#205;            > C8 6A 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000211CD640BA0, 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 0x00000211CD647B30, 16 bytes long.
 Data: <&#160;jd&#205;            > A0 6A 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000211CD6476D0, 16 bytes long.
 Data: <xjd&#205;            > 78 6A 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000211CD646C30, 16 bytes long.
 Data: <Pjd&#205;            > 50 6A 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000211CD647A90, 16 bytes long.
 Data: <(jd&#205;            > 28 6A 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000211CD647130, 16 bytes long.
 Data: < jd&#205;            > 00 6A 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000211CD646C80, 16 bytes long.
 Data: <&#216;id&#205;            > D8 69 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000211CD640660, 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 0x00000211CD647680, 16 bytes long.
 Data: <&#176;id&#205;            > B0 69 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000211CD6469B0, 320 bytes long.
 Data: < vd&#205;    ` d&#205;    > 80 76 64 CD 11 02 00 00 60 06 64 CD 11 02 00 00 
{277} normal block at 0x00000211CD6479F0, 16 bytes long.
 Data: <&#224; d&#205;            > E0 7F 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000211CD6479A0, 16 bytes long.
 Data: <&#184; d&#205;            > B8 7F 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000211CD640540, 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 0x00000211CD647770, 16 bytes long.
 Data: <  d&#205;            > 90 7F 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000211CD640840, 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 0x00000211CD647950, 16 bytes long.
 Data: <&#216;~d&#205;            > D8 7E 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000211CD647630, 16 bytes long.
 Data: <&#176;~d&#205;            > B0 7E 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000211CD647AE0, 16 bytes long.
 Data: < ~d&#205;            > 88 7E 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000211CD646F00, 16 bytes long.
 Data: <`~d&#205;            > 60 7E 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000211CD646FA0, 16 bytes long.
 Data: <8~d&#205;            > 38 7E 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000211CD647040, 16 bytes long.
 Data: < ~d&#205;            > 10 7E 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000211CD647360, 16 bytes long.
 Data: <&#160;gd&#205;            > A0 67 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000211CD6467A0, 40 bytes long.
 Data: <`sd&#205;    &#208;q>&#207;    > 60 73 64 CD 11 02 00 00 D0 71 3E CF 11 02 00 00 
{263} normal block at 0x00000211CD6472C0, 16 bytes long.
 Data: <&#240;}d&#205;            > F0 7D 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000211CD6475E0, 16 bytes long.
 Data: <&#200;}d&#205;            > C8 7D 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000211CD641140, 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 0x00000211CD647540, 16 bytes long.
 Data: <&#160;}d&#205;            > A0 7D 64 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000211CD647DA0, 992 bytes long.
 Data: <@ud&#205;    @ d&#205;    > 40 75 64 CD 11 02 00 00 40 11 64 CD 11 02 00 00 
{95} normal block at 0x00000211CD640E40, 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 0x00000211CD63EA30, 16 bytes long.
 Data: <&#176;&#230;b&#205;            > B0 E6 62 CD 11 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000211CD62E6B0, 40 bytes long.
 Data: <0&#234;c&#205;    @ d&#205;    > 30 EA 63 CD 11 02 00 00 40 0E 64 CD 11 02 00 00 
{72} normal block at 0x00000211CD63E760, 16 bytes long.
 Data: < &#234;Tt&#246;           > 80 EA 54 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000211CD63ED00, 16 bytes long.
 Data: <@&#233;Tt&#246;           > 40 E9 54 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000211CD63EB20, 16 bytes long.
 Data: <&#248;WQt&#246;           > F8 57 51 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000211CD63E9E0, 16 bytes long.
 Data: <&#216;WQt&#246;           > D8 57 51 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000211CD63EAD0, 16 bytes long.
 Data: <P Qt&#246;           > 50 04 51 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000211CD63EDA0, 16 bytes long.
 Data: <0 Qt&#246;           > 30 04 51 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000211CD63EA80, 16 bytes long.
 Data: <&#224; Qt&#246;           > E0 02 51 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000211CD63E850, 16 bytes long.
 Data: <  Qt&#246;           > 10 04 51 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000211CD63E4E0, 16 bytes long.
 Data: <p Qt&#246;           > 70 04 51 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000211CD63E350, 16 bytes long.
 Data: < &#192;Ot&#246;           > 18 C0 4F 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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