Task 38581739

Name PFKFB3_A03_A29_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND0307_0
Workunit 31546175
Created 12 Dec 2025, 14:03:37 UTC
Sent 12 Dec 2025, 14:03:41 UTC
Report deadline 17 Dec 2025, 14:03:41 UTC
Received 12 Dec 2025, 20:30:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 565703
Run time 3 hours 18 min 6 sec
CPU time 3 hours 18 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,584.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 809.79 MB
Peak swap size 13.30 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:11:34 (1390436): wrapper (7.9.26016): starting
18:11:34 (1390436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A29_0.pdb
QB_A03_A29_0.xml
QB_A03_A29_equil.pdb
QB_A03_A29.inpcrd
QB_A03_A29_input.yaml
QB_A03_A29_mdlambda.pdb
QB_A03_A29_min.pdb
QB_A03_A29_npt.pdb
QB_A03_A29.pdb
QB_A03_A29.prmtop
QB_A03_A29_sys.xml
QB_A03_A29_therm.pdb
run.bat
run.sh
18:11:37 (1390436): Library/usr/bin/tar.exe exited; CPU time 0.140625
18:11:37 (1390436): 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\3\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\3\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
21:26:54 (1390436): C:/Windows/system32/cmd.exe exited; CPU time 11886.296875
21:26:54 (1390436): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 235592385 bytes.
Dumping objects ->
{3835592} normal block at 0x000002985E640840, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835581} normal block at 0x000002985E6408B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x000002985E640C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835559} normal block at 0x000002985E6407D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000002985E6415D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835517} normal block at 0x000002985E6F6A20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x000002985CAF7A80, 141 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) : {3835503} normal block at 0x000002985CA9FC40, 8 bytes long.
 Data: <  &#160;\    > 00 00 A0 5C 98 02 00 00 
{3834721} normal block at 0x000002985CAF85E0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x000002985CAA05A0, 8 bytes long.
 Data: <&#160;4y^    > A0 34 79 5E 98 02 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000002985CA8F090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000002985CA8A3F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x000002985CAA0000, 16 bytes long.
 Data: <( &#170;\            > 28 0A AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000002985CA9FF10, 16 bytes long.
 Data: <  &#170;\            > 00 0A AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000002985CA99F30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x000002985CA9FB00, 16 bytes long.
 Data: <&#216;	&#170;\            > D8 09 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002985CA9FA10, 16 bytes long.
 Data: <&#176;	&#170;\            > B0 09 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002985CA9FE70, 16 bytes long.
 Data: < 	&#170;\            > 88 09 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002985CAA0230, 16 bytes long.
 Data: <`	&#170;\            > 60 09 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002985CA9C480, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x000002985CA9F970, 16 bytes long.
 Data: < &#186;&#168;\            > 18 BA A8 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002985CA9A050, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x000002985CA9FEC0, 16 bytes long.
 Data: <&#240;&#185;&#168;\            > F0 B9 A8 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002985CA9FDD0, 16 bytes long.
 Data: <&#200;&#185;&#168;\            > C8 B9 A8 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002985CA9F920, 16 bytes long.
 Data: <&#160;&#185;&#168;\            > A0 B9 A8 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002985CA9F830, 16 bytes long.
 Data: <x&#185;&#168;\            > 78 B9 A8 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002985CA9FE20, 16 bytes long.
 Data: <P&#185;&#168;\            > 50 B9 A8 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002985CAA0460, 16 bytes long.
 Data: <(&#185;&#168;\            > 28 B9 A8 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002985CA9A650, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x000002985CA9FFB0, 16 bytes long.
 Data: < &#185;&#168;\            > 00 B9 A8 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002985CA8B900, 320 bytes long.
 Data: <&#176;&#255;&#169;\    P&#166;&#169;\    > B0 FF A9 5C 98 02 00 00 50 A6 A9 5C 98 02 00 00 
{290} normal block at 0x000002985CAA0410, 16 bytes long.
 Data: <@	&#170;\            > 40 09 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002985CAA0500, 16 bytes long.
 Data: < 	&#170;\            > 18 09 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002985CA9A1D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x000002985CA9FCE0, 16 bytes long.
 Data: <&#240; &#170;\            > F0 08 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002985CA99FF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x000002985CA9F9C0, 16 bytes long.
 Data: <8 &#170;\            > 38 08 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002985CA9FD80, 16 bytes long.
 Data: <  &#170;\            > 10 08 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002985CAA01E0, 16 bytes long.
 Data: <&#232; &#170;\            > E8 07 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002985CA9FC90, 16 bytes long.
 Data: <&#192; &#170;\            > C0 07 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002985CA9F8D0, 16 bytes long.
 Data: <  &#170;\            > 98 07 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002985CA9FD30, 16 bytes long.
 Data: <p &#170;\            > 70 07 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002985CAA0320, 16 bytes long.
 Data: <&#160;&#195;&#169;\            > A0 C3 A9 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002985CA9C3A0, 40 bytes long.
 Data: <  &#170;\     jo^    > 20 03 AA 5C 98 02 00 00 20 6A 6F 5E 98 02 00 00 
{276} normal block at 0x000002985CA9FBF0, 16 bytes long.
 Data: <P &#170;\            > 50 07 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002985CA9F880, 16 bytes long.
 Data: <( &#170;\            > 28 07 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002985CA99E10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x000002985CA9F790, 16 bytes long.
 Data: <  &#170;\            > 00 07 AA 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002985CAA0700, 992 bytes long.
 Data: < &#247;&#169;\     &#158;&#169;\    > 90 F7 A9 5C 98 02 00 00 10 9E A9 5C 98 02 00 00 
{108} normal block at 0x000002985CA99D50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x000002985CA8CEE0, 16 bytes long.
 Data: <&#176;&#198;&#169;\            > B0 C6 A9 5C 98 02 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000002985CA9C6B0, 40 bytes long.
 Data: <&#224;&#206;&#168;\    P &#169;\    > E0 CE A8 5C 98 02 00 00 50 9D A9 5C 98 02 00 00 
{85} normal block at 0x000002985CA8CE90, 16 bytes long.
 Data: < &#234;ng&#246;           > 80 EA 6E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002985CA8D7F0, 16 bytes long.
 Data: <@&#233;ng&#246;           > 40 E9 6E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002985CA8CB70, 16 bytes long.
 Data: <&#248;Wkg&#246;           > F8 57 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002985CA8D110, 16 bytes long.
 Data: <&#216;Wkg&#246;           > D8 57 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002985CA8D7A0, 16 bytes long.
 Data: <P kg&#246;           > 50 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002985CA8CDA0, 16 bytes long.
 Data: <0 kg&#246;           > 30 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002985CA8D660, 16 bytes long.
 Data: <&#224; kg&#246;           > E0 02 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002985CA8D610, 16 bytes long.
 Data: <  kg&#246;           > 10 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002985CA8D0C0, 16 bytes long.
 Data: <p kg&#246;           > 70 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002985CA8D750, 16 bytes long.
 Data: < &#192;ig&#246;           > 18 C0 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra