Task 38581268

Name PFKFB3_A37_A11_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND4813_0
Workunit 31545794
Created 12 Dec 2025, 10:41:38 UTC
Sent 12 Dec 2025, 10:41:40 UTC
Report deadline 17 Dec 2025, 10:41:40 UTC
Received 13 Dec 2025, 12:03:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 8 hours 20 min 26 sec
CPU time 8 hours 11 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,399.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 800.39 MB
Peak swap size 13.01 GB
Peak disk usage 3.63 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:23:07 (18576): wrapper (7.9.26016): starting
21:23:07 (18576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A11_0.pdb
QB_A37_A11_0.xml
QB_A37_A11_equil.pdb
QB_A37_A11.inpcrd
QB_A37_A11_input.yaml
QB_A37_A11_mdlambda.pdb
QB_A37_A11_min.pdb
QB_A37_A11_npt.pdb
QB_A37_A11.pdb
QB_A37_A11.prmtop
QB_A37_A11_sys.xml
QB_A37_A11_therm.pdb
run.bat
run.sh
21:23:09 (18576): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:23:09 (18576): 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\30\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\30\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
05:42:29 (18576): C:/Windows/system32/cmd.exe exited; CPU time 29519.875000
05:42:29 (18576): 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: 466779871 bytes.
Dumping objects ->
{3835231} normal block at 0x0000021756D6C5B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000021755104940, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000021755104320, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x00000217551047F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000021755104780, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x0000021756DB4CB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x0000021756DCDE10, 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) : {3835142} normal block at 0x00000217550FD100, 8 bytes long.
 Data: <  hU    > 00 00 68 55 17 02 00 00 
{3834540} normal block at 0x0000021756DCDF70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000217550FCD40, 8 bytes long.
 Data: <p&#213; U    > 70 D5 0E 55 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000217550F14D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000217550EE9C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000021755105E80, 16 bytes long.
 Data: < b U            > 18 62 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000217551055C0, 16 bytes long.
 Data: <&#240;a U            > F0 61 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021755100E20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000021755105660, 16 bytes long.
 Data: <&#200;a U            > C8 61 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021755105AC0, 16 bytes long.
 Data: <&#160;a U            > A0 61 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021755105610, 16 bytes long.
 Data: <xa U            > 78 61 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021755105750, 16 bytes long.
 Data: <Pa U            > 50 61 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000217551048D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000021755105CA0, 16 bytes long.
 Data: <(&#179; U            > 28 B3 0E 55 17 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021755100C40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000021755105A70, 16 bytes long.
 Data: < &#179; U            > 00 B3 0E 55 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021755105D40, 16 bytes long.
 Data: <&#216;&#178; U            > D8 B2 0E 55 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021755105520, 16 bytes long.
 Data: <&#176;&#178; U            > B0 B2 0E 55 17 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021755105160, 16 bytes long.
 Data: < &#178; U            > 88 B2 0E 55 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021755105C50, 16 bytes long.
 Data: <`&#178; U            > 60 B2 0E 55 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021755105A20, 16 bytes long.
 Data: <8&#178; U            > 38 B2 0E 55 17 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021755100580, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000021755105110, 16 bytes long.
 Data: < &#178; U            > 10 B2 0E 55 17 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000217550EB210, 320 bytes long.
 Data: < Q U       U    > 10 51 10 55 17 02 00 00 80 05 10 55 17 02 00 00 
{275} normal block at 0x0000021755105930, 16 bytes long.
 Data: <0a U            > 30 61 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021755105020, 16 bytes long.
 Data: < a U            > 08 61 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021755100FA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000217551053E0, 16 bytes long.
 Data: <&#224;` U            > E0 60 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021755100B80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000021755105480, 16 bytes long.
 Data: <(` U            > 28 60 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021755105BB0, 16 bytes long.
 Data: < ` U            > 00 60 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021755105980, 16 bytes long.
 Data: <&#216;_ U            > D8 5F 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021755105B60, 16 bytes long.
 Data: <&#176;_ U            > B0 5F 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021755105700, 16 bytes long.
 Data: < _ U            > 88 5F 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000217551058E0, 16 bytes long.
 Data: <`_ U            > 60 5F 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021755105430, 16 bytes long.
 Data: < C U            > 90 43 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021755104390, 40 bytes long.
 Data: <0T U    &#176;L&#219;V    > 30 54 10 55 17 02 00 00 B0 4C DB 56 17 02 00 00 
{261} normal block at 0x0000021755105840, 16 bytes long.
 Data: <@_ U            > 40 5F 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021755105C00, 16 bytes long.
 Data: < _ U            > 18 5F 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021755100D60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000217551057A0, 16 bytes long.
 Data: <&#240;^ U            > F0 5E 10 55 17 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021755105EF0, 992 bytes long.
 Data: <&#160;W U    `  U    > A0 57 10 55 17 02 00 00 60 0D 10 55 17 02 00 00 
{93} normal block at 0x00000217551007C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000217550FD8D0, 16 bytes long.
 Data: <&#240;&#196; U            > F0 C4 0E 55 17 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000217550EC4F0, 40 bytes long.
 Data: <&#208;&#216; U    &#192;  U    > D0 D8 0F 55 17 02 00 00 C0 07 10 55 17 02 00 00 
{70} normal block at 0x00000217550FD830, 16 bytes long.
 Data: < &#234;&#179;r&#246;           > 80 EA B3 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000217550FD0B0, 16 bytes long.
 Data: <@&#233;&#179;r&#246;           > 40 E9 B3 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000217550FD470, 16 bytes long.
 Data: <&#248;W&#176;r&#246;           > F8 57 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000217550FD1F0, 16 bytes long.
 Data: <&#216;W&#176;r&#246;           > D8 57 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000217550FD600, 16 bytes long.
 Data: <P &#176;r&#246;           > 50 04 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000217550FCB60, 16 bytes long.
 Data: <0 &#176;r&#246;           > 30 04 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000217550FCCA0, 16 bytes long.
 Data: <&#224; &#176;r&#246;           > E0 02 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000217550FCC50, 16 bytes long.
 Data: <  &#176;r&#246;           > 10 04 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000217550FCE80, 16 bytes long.
 Data: <p &#176;r&#246;           > 70 04 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000217550FD920, 16 bytes long.
 Data: < &#192;&#174;r&#246;           > 18 C0 AE 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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