Task 38678730

Name test_533-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND0638_0
Workunit 31620537
Created 26 Oct 2026, 18:18:54 UTC
Sent 26 Oct 2026, 18:19:02 UTC
Report deadline 31 Oct 2026, 18:19:02 UTC
Received 26 Oct 2026, 18:37:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654879
Run time 17 min 28 sec
CPU time 16 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 84,053.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.01 MB
Peak swap size 13.15 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:20:12 (30872): wrapper (7.9.26016): starting
19:20:12 (30872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
19:20:13 (30872): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:20:13 (30872): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:36:59 (30872): C:/Windows/system32/cmd.exe exited; CPU time 998.218750
19:36:59 (30872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 16566263 bytes.
Dumping objects ->
{3835018} normal block at 0x0000024945D0FFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835007} normal block at 0x0000024945D10220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3834996} normal block at 0x0000024945D0FB90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3834985} normal block at 0x0000024945D10300, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3834974} normal block at 0x0000024944034C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3834943} normal block at 0x0000024945D83DF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3834930} normal block at 0x000002494402D610, 8 bytes long.
 Data: <  QDI   > 00 00 51 44 49 02 00 00 
{3833961} normal block at 0x000002494402D840, 8 bytes long.
 Data: <&#176;&#227;&#193;EI   > B0 E3 C1 45 49 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024944030CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000249440267C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000024944035BA0, 16 bytes long.
 Data: <&#168;g DI           > A8 67 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024944036230, 16 bytes long.
 Data: < g DI           > 80 67 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002494402F170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000024944035EC0, 16 bytes long.
 Data: <Xg DI           > 58 67 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000249440363C0, 16 bytes long.
 Data: <0g DI           > 30 67 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024944035AB0, 16 bytes long.
 Data: < g DI           > 08 67 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000249440360A0, 16 bytes long.
 Data: <&#224;f DI           > E0 66 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024944034760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000249440360F0, 16 bytes long.
 Data: <&#248;&#233; DI           > F8 E9 01 44 49 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002494402F0B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000024944035A10, 16 bytes long.
 Data: <&#208;&#233; DI           > D0 E9 01 44 49 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024944036050, 16 bytes long.
 Data: <&#168;&#233; DI           > A8 E9 01 44 49 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000249440359C0, 16 bytes long.
 Data: < &#233; DI           > 80 E9 01 44 49 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024944036000, 16 bytes long.
 Data: <X&#233; DI           > 58 E9 01 44 49 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024944035E20, 16 bytes long.
 Data: <0&#233; DI           > 30 E9 01 44 49 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024944036370, 16 bytes long.
 Data: < &#233; DI           > 08 E9 01 44 49 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002494402EBD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000024944035880, 16 bytes long.
 Data: <&#224;&#232; DI           > E0 E8 01 44 49 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002494401E8E0, 320 bytes long.
 Data: < X DI   &#208;&#235; DI   > 80 58 03 44 49 02 00 00 D0 EB 02 44 49 02 00 00 
{276} normal block at 0x0000024944035B50, 16 bytes long.
 Data: <&#192;f DI           > C0 66 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024944035DD0, 16 bytes long.
 Data: < f DI           > 98 66 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002494402F1D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000024944035CE0, 16 bytes long.
 Data: <pf DI           > 70 66 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002494402EC90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000024944035650, 16 bytes long.
 Data: <&#184;e DI           > B8 65 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024944035A60, 16 bytes long.
 Data: < e DI           > 90 65 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024944035D80, 16 bytes long.
 Data: <he DI           > 68 65 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024944035C90, 16 bytes long.
 Data: <@e DI           > 40 65 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024944036320, 16 bytes long.
 Data: < e DI           > 18 65 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000249440356F0, 16 bytes long.
 Data: <&#240;d DI           > F0 64 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024944035600, 16 bytes long.
 Data: <&#240;F DI           > F0 46 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000249440346F0, 40 bytes long.
 Data: < V DI   &#240;=&#216;EI   > 00 56 03 44 49 02 00 00 F0 3D D8 45 49 02 00 00 
{262} normal block at 0x0000024944035E70, 16 bytes long.
 Data: <&#208;d DI           > D0 64 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024944036410, 16 bytes long.
 Data: <&#168;d DI           > A8 64 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002494402F7D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000249440357E0, 16 bytes long.
 Data: < d DI           > 80 64 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024944036480, 992 bytes long.
 Data: <&#224;W DI   &#208;&#247; DI   > E0 57 03 44 49 02 00 00 D0 F7 02 44 49 02 00 00 
{94} normal block at 0x000002494402F530, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002494402DCA0, 16 bytes long.
 Data: <&#224;J DI           > E0 4A 03 44 49 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000024944034AE0, 40 bytes long.
 Data: <&#160;&#220; DI   0&#245; DI   > A0 DC 02 44 49 02 00 00 30 F5 02 44 49 02 00 00 
{71} normal block at 0x000002494402DA20, 16 bytes long.
 Data: < &#234;&#159;7&#247;           > 80 EA 9F 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002494402D480, 16 bytes long.
 Data: <@&#233;&#159;7&#247;           > 40 E9 9F 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002494402DCF0, 16 bytes long.
 Data: <&#248;W&#156;7&#247;           > F8 57 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002494402E100, 16 bytes long.
 Data: <&#216;W&#156;7&#247;           > D8 57 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002494402D4D0, 16 bytes long.
 Data: <P &#156;7&#247;           > 50 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002494402D520, 16 bytes long.
 Data: <0 &#156;7&#247;           > 30 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002494402DF20, 16 bytes long.
 Data: <&#224; &#156;7&#247;           > E0 02 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002494402D390, 16 bytes long.
 Data: <  &#156;7&#247;           > 10 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002494402D7F0, 16 bytes long.
 Data: <p &#156;7&#247;           > 70 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002494402D200, 16 bytes long.
 Data: < &#192;&#154;7&#247;           > 18 C0 9A 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra