Task 38655016

Name test_177-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND7570_0
Workunit 31598797
Created 24 Oct 2026, 8:16:15 UTC
Sent 24 Oct 2026, 8:16:29 UTC
Report deadline 29 Oct 2026, 8:16:29 UTC
Received 25 Oct 2026, 8:24:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 543341
Run time 55 min 39 sec
CPU time 53 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,458.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.56 MB
Peak swap size 12.75 GB
Peak disk usage 3.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:21:08 (9296): wrapper (7.9.26016): starting
20:21:08 (9296): 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
20:21:10 (9296): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:21:10 (9296): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:15:32 (9296): C:/Windows/system32/cmd.exe exited; CPU time 3239.609375
21:15:32 (9296): 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: 48254547 bytes.
Dumping objects ->
{3835302} normal block at 0x000001C532EC7E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001C532EC8330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000001C532EC7FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x000001C532EC76F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001C532EC7D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x000001C534BC3020, 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) : {3835214} normal block at 0x000001C532E97C40, 8 bytes long.
 Data: <  &#155;4&#197;   > 00 00 9B 34 C5 01 00 00 
{3833947} normal block at 0x000001C532E98960, 8 bytes long.
 Data: <&#176;*&#194;4&#197;   > B0 2A C2 34 C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001C532EA34E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C532E8D300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001C532EA4CF0, 16 bytes long.
 Data: < &#220;&#233;2&#197;           > 08 DC E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C532EA4FC0, 16 bytes long.
 Data: <&#224;&#219;&#233;2&#197;           > E0 DB E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C532E9E7D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001C532EA47A0, 16 bytes long.
 Data: <&#184;&#219;&#233;2&#197;           > B8 DB E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C532EA4750, 16 bytes long.
 Data: < &#219;&#233;2&#197;           > 90 DB E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C532EA4E80, 16 bytes long.
 Data: <h&#219;&#233;2&#197;           > 68 DB E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C532EA4480, 16 bytes long.
 Data: <@&#219;&#233;2&#197;           > 40 DB E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C532E9CDE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001C532EA4CA0, 16 bytes long.
 Data: < \&#232;2&#197;           > 98 5C E8 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C532E9E4D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001C532EA4C50, 16 bytes long.
 Data: <p\&#232;2&#197;           > 70 5C E8 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C532EA4F70, 16 bytes long.
 Data: <H\&#232;2&#197;           > 48 5C E8 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C532EA4890, 16 bytes long.
 Data: < \&#232;2&#197;           > 20 5C E8 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C532EA5100, 16 bytes long.
 Data: <&#248;[&#232;2&#197;           > F8 5B E8 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C532EA4C00, 16 bytes long.
 Data: <&#208;[&#232;2&#197;           > D0 5B E8 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C532EA4BB0, 16 bytes long.
 Data: <&#168;[&#232;2&#197;           > A8 5B E8 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C532E9ED70, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{271} normal block at 0x000001C532EA4700, 16 bytes long.
 Data: < [&#232;2&#197;           > 80 5B E8 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C532E85B80, 320 bytes long.
 Data: < G&#234;2&#197;   p&#237;&#233;2&#197;   > 00 47 EA 32 C5 01 00 00 70 ED E9 32 C5 01 00 00 
{269} normal block at 0x000001C532EA50B0, 16 bytes long.
 Data: < &#219;&#233;2&#197;           > 20 DB E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C532EA5290, 16 bytes long.
 Data: <&#248;&#218;&#233;2&#197;           > F8 DA E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C532E9E9B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001C532EA4520, 16 bytes long.
 Data: <&#208;&#218;&#233;2&#197;           > D0 DA E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C532E9E290, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001C532EA4AC0, 16 bytes long.
 Data: < &#218;&#233;2&#197;           > 18 DA E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C532EA5240, 16 bytes long.
 Data: <&#240;&#217;&#233;2&#197;           > F0 D9 E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C532EA51F0, 16 bytes long.
 Data: <&#200;&#217;&#233;2&#197;           > C8 D9 E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C532EA4660, 16 bytes long.
 Data: <&#160;&#217;&#233;2&#197;           > A0 D9 E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C532EA4B10, 16 bytes long.
 Data: <x&#217;&#233;2&#197;           > 78 D9 E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C532EA4D40, 16 bytes long.
 Data: <P&#217;&#233;2&#197;           > 50 D9 E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C532EA4430, 16 bytes long.
 Data: <`&#202;&#233;2&#197;           > 60 CA E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C532E9CA60, 40 bytes long.
 Data: <0D&#234;2&#197;    0&#188;4&#197;   > 30 44 EA 32 C5 01 00 00 20 30 BC 34 C5 01 00 00 
{255} normal block at 0x000001C532EA48E0, 16 bytes long.
 Data: <0&#217;&#233;2&#197;           > 30 D9 E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C532EA51A0, 16 bytes long.
 Data: < &#217;&#233;2&#197;           > 08 D9 E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C532E9E230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001C532EA5060, 16 bytes long.
 Data: <&#224;&#216;&#233;2&#197;           > E0 D8 E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001C532E9D8E0, 992 bytes long.
 Data: <`P&#234;2&#197;   0&#226;&#233;2&#197;   > 60 50 EA 32 C5 01 00 00 30 E2 E9 32 C5 01 00 00 
{87} normal block at 0x000001C532E9E1D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001C532E98A00, 16 bytes long.
 Data: <&#160;&#200;&#233;2&#197;           > A0 C8 E9 32 C5 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001C532E9C8A0, 40 bytes long.
 Data: < &#138;&#233;2&#197;   &#208;&#225;&#233;2&#197;   > 00 8A E9 32 C5 01 00 00 D0 E1 E9 32 C5 01 00 00 
{64} normal block at 0x000001C532E98640, 16 bytes long.
 Data: < &#234; &#249;&#246;           > 80 EA 1F F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C532E97E20, 16 bytes long.
 Data: <@&#233; &#249;&#246;           > 40 E9 1F F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C532E984B0, 16 bytes long.
 Data: <&#248;W &#249;&#246;           > F8 57 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C532E97B50, 16 bytes long.
 Data: <&#216;W &#249;&#246;           > D8 57 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C532E98140, 16 bytes long.
 Data: <P  &#249;&#246;           > 50 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C532E98500, 16 bytes long.
 Data: <0  &#249;&#246;           > 30 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C532E98370, 16 bytes long.
 Data: <&#224;  &#249;&#246;           > E0 02 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C532E980A0, 16 bytes long.
 Data: <   &#249;&#246;           > 10 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C532E98A50, 16 bytes long.
 Data: <p  &#249;&#246;           > 70 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C532E98280, 16 bytes long.
 Data: < &#192; &#249;&#246;           > 18 C0 1A F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra