Task 38668500

Name test_356-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND7656_0
Workunit 31611007
Created 25 Oct 2026, 11:57:02 UTC
Sent 25 Oct 2026, 11:57:08 UTC
Report deadline 30 Oct 2026, 11:57:08 UTC
Received 25 Oct 2026, 13:08:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652906
Run time 33 min 45 sec
CPU time 32 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,394.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.07 MB
Peak swap size 8.37 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:33:56 (22836): wrapper (7.9.26016): starting
08:33:56 (22836): 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
08:33:57 (22836): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:33:57 (22836): 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\0\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\0\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
09:07:33 (22836): C:/Windows/system32/cmd.exe exited; CPU time 1968.781250
09:07:33 (22836): 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: 44438487 bytes.
Dumping objects ->
{3835247} normal block at 0x0000021E1B870F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000021E1B871BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000021E1B871540, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x0000021E196EAEC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000021E196EAE50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x0000021E1B8231F0, 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) : {3835159} normal block at 0x0000021E196E17C0, 8 bytes long.
 Data: <  S     > 00 00 53 19 1E 02 00 00 
{3833953} normal block at 0x0000021E196E1630, 8 bytes long.
 Data: <&#160;&#224;&#138;     > A0 E0 8A 1B 1E 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021E196EEBD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021E196D7500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000021E196EDCA0, 16 bytes long.
 Data: <H&#233;n             > 48 E9 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021E196EDBB0, 16 bytes long.
 Data: < &#233;n             > 20 E9 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021E196E32C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000021E196EDB60, 16 bytes long.
 Data: <&#248;&#232;n             > F8 E8 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021E196EDAC0, 16 bytes long.
 Data: <&#208;&#232;n             > D0 E8 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021E196EDED0, 16 bytes long.
 Data: <&#168;&#232;n             > A8 E8 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021E196EDD40, 16 bytes long.
 Data: < &#232;n             > 80 E8 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021E196EA830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000021E196EDA20, 16 bytes long.
 Data: <&#248;Ln             > F8 4C 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021E196E3800, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000021E196ED9D0, 16 bytes long.
 Data: <&#208;Ln             > D0 4C 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021E196EE510, 16 bytes long.
 Data: <&#168;Ln             > A8 4C 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021E196ED890, 16 bytes long.
 Data: < Ln             > 80 4C 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021E196EE420, 16 bytes long.
 Data: <XLn             > 58 4C 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021E196EDF70, 16 bytes long.
 Data: <0Ln             > 30 4C 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021E196ED7A0, 16 bytes long.
 Data: < Ln             > 08 4C 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021E196E3380, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000021E196EDA70, 16 bytes long.
 Data: <&#224;Kn             > E0 4B 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021E196E4BE0, 320 bytes long.
 Data: <p&#218;n      3n     > 70 DA 6E 19 1E 02 00 00 80 33 6E 19 1E 02 00 00 
{272} normal block at 0x0000021E196EE380, 16 bytes long.
 Data: <`&#232;n             > 60 E8 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021E196EE2E0, 16 bytes long.
 Data: <8&#232;n             > 38 E8 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021E196E37A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000021E196EE150, 16 bytes long.
 Data: < &#232;n             > 10 E8 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021E196E2D80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000021E196ED930, 16 bytes long.
 Data: <X&#231;n             > 58 E7 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021E196ED840, 16 bytes long.
 Data: <0&#231;n             > 30 E7 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021E196EE100, 16 bytes long.
 Data: < &#231;n             > 08 E7 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021E196EDC00, 16 bytes long.
 Data: <&#224;&#230;n             > E0 E6 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021E196EE0B0, 16 bytes long.
 Data: <&#184;&#230;n             > B8 E6 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021E196EDE30, 16 bytes long.
 Data: < &#230;n             > 90 E6 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021E196EE3D0, 16 bytes long.
 Data: <&#240;&#169;n             > F0 A9 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021E196EA9F0, 40 bytes long.
 Data: <&#208;&#227;n     &#240;1&#130;     > D0 E3 6E 19 1E 02 00 00 F0 31 82 1B 1E 02 00 00 
{258} normal block at 0x0000021E196EE290, 16 bytes long.
 Data: <p&#230;n             > 70 E6 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021E196EDCF0, 16 bytes long.
 Data: <H&#230;n             > 48 E6 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021E196E3AA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000021E196EE060, 16 bytes long.
 Data: < &#230;n             > 20 E6 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021E196EE620, 992 bytes long.
 Data: <`&#224;n     &#160;:n     > 60 E0 6E 19 1E 02 00 00 A0 3A 6E 19 1E 02 00 00 
{90} normal block at 0x0000021E196E3920, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000021E196E1950, 16 bytes long.
 Data: < &#172;n             > 20 AC 6E 19 1E 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000021E196EAC20, 40 bytes long.
 Data: <P n      9n     > 50 19 6E 19 1E 02 00 00 20 39 6E 19 1E 02 00 00 
{67} normal block at 0x0000021E196E10E0, 16 bytes long.
 Data: < &#234;&#169;&#146;&#247;           > 80 EA A9 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021E196E0FA0, 16 bytes long.
 Data: <@&#233;&#169;&#146;&#247;           > 40 E9 A9 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021E196E0E60, 16 bytes long.
 Data: <&#248;W&#166;&#146;&#247;           > F8 57 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021E196E1090, 16 bytes long.
 Data: <&#216;W&#166;&#146;&#247;           > D8 57 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021E196E1770, 16 bytes long.
 Data: <P &#166;&#146;&#247;           > 50 04 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021E196E1900, 16 bytes long.
 Data: <0 &#166;&#146;&#247;           > 30 04 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021E196E18B0, 16 bytes long.
 Data: <&#224; &#166;&#146;&#247;           > E0 02 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021E196E1130, 16 bytes long.
 Data: <  &#166;&#146;&#247;           > 10 04 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021E196E1270, 16 bytes long.
 Data: <p &#166;&#146;&#247;           > 70 04 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021E196E1220, 16 bytes long.
 Data: < &#192;&#164;&#146;&#247;           > 18 C0 A4 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra