Task 38581103

Name PFKFB3_A13_A36_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND3426_0
Workunit 31545629
Created 12 Dec 2025, 10:34:22 UTC
Sent 12 Dec 2025, 10:34:34 UTC
Report deadline 17 Dec 2025, 10:34:34 UTC
Received 13 Dec 2025, 0:35:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643988
Run time 6 hours 42 min 48 sec
CPU time 5 hours 14 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,625.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 789.94 MB
Peak swap size 7.06 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:50:06 (5448): wrapper (7.9.26016): starting
18:50:06 (5448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A36_0.pdb
QB_A13_A36_0.xml
QB_A13_A36_equil.pdb
QB_A13_A36.inpcrd
QB_A13_A36_input.yaml
QB_A13_A36_mdlambda.pdb
QB_A13_A36_min.pdb
QB_A13_A36_npt.pdb
QB_A13_A36.pdb
QB_A13_A36.prmtop
QB_A13_A36_sys.xml
QB_A13_A36_therm.pdb
run.bat
run.sh
18:50:08 (5448): Library/usr/bin/tar.exe exited; CPU time 0.781250
18:50:08 (5448): 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\1\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\1\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
01:31:46 (5448): C:/Windows/system32/cmd.exe exited; CPU time 18894.421875
01:31:46 (5448): 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: 311353217 bytes.
Dumping objects ->
{3835223} normal block at 0x00000198499B7BD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000198499B71C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x00000198499B7D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x00000198499B7EE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x00000198499B74D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x000001984B4BCDD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835137} normal block at 0x000001984B51E510, 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) : {3835134} normal block at 0x00000198499886C0, 8 bytes long.
 Data: <  &#148;I    > 00 00 94 49 98 01 00 00 
{3834532} normal block at 0x000001984B51E9E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000198499884E0, 8 bytes long.
 Data: <&#192; QK    > C0 7F 51 4B 98 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000019849992D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001984997D7A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000198499941A0, 16 bytes long.
 Data: < O I            > 88 4F 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019849994150, 16 bytes long.
 Data: <`O I            > 60 4F 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001984998F0B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000198499945B0, 16 bytes long.
 Data: <8O I            > 38 4F 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019849994100, 16 bytes long.
 Data: < O I            > 10 4F 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019849994BF0, 16 bytes long.
 Data: <&#232;N I            > E8 4E 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019849994BA0, 16 bytes long.
 Data: <&#192;N I            > C0 4E 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001984998CF80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000019849994A60, 16 bytes long.
 Data: < \&#151;I            > 08 5C 97 49 98 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001984998E5D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000019849994880, 16 bytes long.
 Data: <&#224;[&#151;I            > E0 5B 97 49 98 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000198499940B0, 16 bytes long.
 Data: <&#184;[&#151;I            > B8 5B 97 49 98 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019849993CA0, 16 bytes long.
 Data: < [&#151;I            > 90 5B 97 49 98 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019849994A10, 16 bytes long.
 Data: <h[&#151;I            > 68 5B 97 49 98 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019849994790, 16 bytes long.
 Data: <@[&#151;I            > 40 5B 97 49 98 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019849994470, 16 bytes long.
 Data: < [&#151;I            > 18 5B 97 49 98 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001984998EAB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000019849993FC0, 16 bytes long.
 Data: <&#240;Z&#151;I            > F0 5A 97 49 98 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019849975AF0, 320 bytes long.
 Data: <&#192;? I    &#176;&#234; I    > C0 3F 99 49 98 01 00 00 B0 EA 98 49 98 01 00 00 
{271} normal block at 0x00000198499946F0, 16 bytes long.
 Data: <&#160;N I            > A0 4E 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019849994830, 16 bytes long.
 Data: <xN I            > 78 4E 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001984998E7B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000198499944C0, 16 bytes long.
 Data: <PN I            > 50 4E 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001984998E630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000019849993F70, 16 bytes long.
 Data: < M I            > 98 4D 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019849994B00, 16 bytes long.
 Data: <pM I            > 70 4D 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000198499943D0, 16 bytes long.
 Data: <HM I            > 48 4D 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019849993F20, 16 bytes long.
 Data: < M I            > 20 4D 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000198499949C0, 16 bytes long.
 Data: <&#248;L I            > F8 4C 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019849994970, 16 bytes long.
 Data: <&#208;L I            > D0 4C 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019849993ED0, 16 bytes long.
 Data: <&#224;&#211; I            > E0 D3 98 49 98 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001984998D3E0, 40 bytes long.
 Data: <&#208;> I    &#208;&#205;KK    > D0 3E 99 49 98 01 00 00 D0 CD 4B 4B 98 01 00 00 
{257} normal block at 0x0000019849994290, 16 bytes long.
 Data: <&#176;L I            > B0 4C 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000198499947E0, 16 bytes long.
 Data: < L I            > 88 4C 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001984998EE10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000019849994010, 16 bytes long.
 Data: <`L I            > 60 4C 99 49 98 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019849994C60, 992 bytes long.
 Data: < @ I     &#238; I    > 10 40 99 49 98 01 00 00 10 EE 98 49 98 01 00 00 
{89} normal block at 0x000001984998ED50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000019849988B20, 16 bytes long.
 Data: <p&#211; I            > 70 D3 98 49 98 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001984998D370, 40 bytes long.
 Data: < &#139; I    P&#237; I    > 20 8B 98 49 98 01 00 00 50 ED 98 49 98 01 00 00 
{66} normal block at 0x0000019849988120, 16 bytes long.
 Data: < &#234;u&#246;&#247;           > 80 EA 75 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019849988940, 16 bytes long.
 Data: <@&#233;u&#246;&#247;           > 40 E9 75 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019849988C60, 16 bytes long.
 Data: <&#248;Wr&#246;&#247;           > F8 57 72 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000198499885D0, 16 bytes long.
 Data: <&#216;Wr&#246;&#247;           > D8 57 72 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000198499888F0, 16 bytes long.
 Data: <P r&#246;&#247;           > 50 04 72 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019849988C10, 16 bytes long.
 Data: <0 r&#246;&#247;           > 30 04 72 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019849988490, 16 bytes long.
 Data: <&#224; r&#246;&#247;           > E0 02 72 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019849988030, 16 bytes long.
 Data: <  r&#246;&#247;           > 10 04 72 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019849988800, 16 bytes long.
 Data: <p r&#246;&#247;           > 70 04 72 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000198499883F0, 16 bytes long.
 Data: < &#192;p&#246;&#247;           > 18 C0 70 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra