Task 38582927

Name PFKFB3_A15_A03_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6261_0
Workunit 31547156
Created 13 Dec 2025, 15:03:03 UTC
Sent 13 Dec 2025, 15:03:08 UTC
Report deadline 18 Dec 2025, 15:03:08 UTC
Received 14 Dec 2025, 4:37:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615763
Run time 12 hours 1 min 31 sec
CPU time 12 hours 1 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,254.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 773.80 MB
Peak swap size 7.13 GB
Peak disk usage 4.24 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:15:48 (15780): wrapper (7.9.26016): starting
07:15:48 (15780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03_equil.pdb
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03_mdlambda.pdb
QB_A15_A03_min.pdb
QB_A15_A03_npt.pdb
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
QB_A15_A03_therm.pdb
run.bat
run.sh
07:15:51 (15780): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:15:51 (15780): 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
20:35:05 (15780): C:/Windows/system32/cmd.exe exited; CPU time 43291.203125
20:35:05 (15780): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 640042583 bytes.
Dumping objects ->
{3835333} normal block at 0x0000021AF20AA8A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x0000021AF0334BE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x0000021AF03348D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x0000021AF03347F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000021AF0334A90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x0000021AF2098F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000021AF035B0C0, 235 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) : {3835244} normal block at 0x0000021AF032DDD0, 8 bytes long.
 Data: <   &#240;    > 00 00 98 F0 1A 02 00 00 
{3834596} normal block at 0x0000021AF031BF10, 235 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 0x0000021AF032DD80, 8 bytes long.
 Data: < &#213;1&#240;    > 90 D5 31 F0 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021AF0320AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021AF0321C20, 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 0x0000021AF03353C0, 16 bytes long.
 Data: < f3&#240;            > 08 66 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021AF0336180, 16 bytes long.
 Data: <&#224;e3&#240;            > E0 65 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021AF0330AF0, 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 0x0000021AF0335DC0, 16 bytes long.
 Data: <&#184;e3&#240;            > B8 65 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021AF03355F0, 16 bytes long.
 Data: < e3&#240;            > 90 65 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021AF0335FA0, 16 bytes long.
 Data: <he3&#240;            > 68 65 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021AF0335730, 16 bytes long.
 Data: <@e3&#240;            > 40 65 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021AF0334B70, 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 0x0000021AF0335D70, 16 bytes long.
 Data: <H&#179;1&#240;            > 48 B3 31 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021AF0331570, 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 0x0000021AF0335C80, 16 bytes long.
 Data: < &#179;1&#240;            > 20 B3 31 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021AF0335C30, 16 bytes long.
 Data: <&#248;&#178;1&#240;            > F8 B2 31 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021AF0335320, 16 bytes long.
 Data: <&#208;&#178;1&#240;            > D0 B2 31 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021AF0335AF0, 16 bytes long.
 Data: <&#168;&#178;1&#240;            > A8 B2 31 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021AF0335BE0, 16 bytes long.
 Data: < &#178;1&#240;            > 80 B2 31 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021AF0335780, 16 bytes long.
 Data: <X&#178;1&#240;            > 58 B2 31 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021AF0330BB0, 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 0x0000021AF03354B0, 16 bytes long.
 Data: <0&#178;1&#240;            > 30 B2 31 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021AF031B230, 320 bytes long.
 Data: <&#176;T3&#240;    &#176; 3&#240;    > B0 54 33 F0 1A 02 00 00 B0 0B 33 F0 1A 02 00 00 
{275} normal block at 0x0000021AF0335F50, 16 bytes long.
 Data: < e3&#240;            > 20 65 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021AF0335820, 16 bytes long.
 Data: <&#248;d3&#240;            > F8 64 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021AF0330D30, 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 0x0000021AF0335AA0, 16 bytes long.
 Data: <&#208;d3&#240;            > D0 64 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021AF03311B0, 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 0x0000021AF0336270, 16 bytes long.
 Data: < d3&#240;            > 18 64 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021AF0335B90, 16 bytes long.
 Data: <&#240;c3&#240;            > F0 63 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021AF0335D20, 16 bytes long.
 Data: <&#200;c3&#240;            > C8 63 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021AF0335460, 16 bytes long.
 Data: <&#160;c3&#240;            > A0 63 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021AF0335370, 16 bytes long.
 Data: <xc3&#240;            > 78 63 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021AF0335690, 16 bytes long.
 Data: <Pc3&#240;            > 50 63 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021AF03360E0, 16 bytes long.
 Data: <`H3&#240;            > 60 48 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021AF0334860, 40 bytes long.
 Data: <&#224;`3&#240;      	&#242;    > E0 60 33 F0 1A 02 00 00 00 8F 09 F2 1A 02 00 00 
{261} normal block at 0x0000021AF0335B40, 16 bytes long.
 Data: <0c3&#240;            > 30 63 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021AF03355A0, 16 bytes long.
 Data: < c3&#240;            > 08 63 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021AF03314B0, 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 0x0000021AF0335640, 16 bytes long.
 Data: <&#224;b3&#240;            > E0 62 33 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021AF03362E0, 992 bytes long.
 Data: <@V3&#240;    &#176; 3&#240;    > 40 56 33 F0 1A 02 00 00 B0 14 33 F0 1A 02 00 00 
{93} normal block at 0x0000021AF03308B0, 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 0x0000021AF032DE20, 16 bytes long.
 Data: < &#197;1&#240;            > 10 C5 31 F0 1A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021AF031C510, 40 bytes long.
 Data: < &#222;2&#240;    &#176; 3&#240;    > 20 DE 32 F0 1A 02 00 00 B0 08 33 F0 1A 02 00 00 
{70} normal block at 0x0000021AF032DAB0, 16 bytes long.
 Data: < &#234;M$&#246;           > 80 EA 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021AF032DD30, 16 bytes long.
 Data: <@&#233;M$&#246;           > 40 E9 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021AF032D830, 16 bytes long.
 Data: <&#248;WJ$&#246;           > F8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021AF032D650, 16 bytes long.
 Data: <&#216;WJ$&#246;           > D8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021AF032DC90, 16 bytes long.
 Data: <P J$&#246;           > 50 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021AF032CFC0, 16 bytes long.
 Data: <0 J$&#246;           > 30 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021AF032DCE0, 16 bytes long.
 Data: <&#224; J$&#246;           > E0 02 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021AF032D420, 16 bytes long.
 Data: <  J$&#246;           > 10 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021AF032D100, 16 bytes long.
 Data: <p J$&#246;           > 70 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021AF032DA60, 16 bytes long.
 Data: < &#192;H$&#246;           > 18 C0 48 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra