Task 38677425

Name test_428-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND8580_0
Workunit 31619297
Created 26 Oct 2026, 14:19:03 UTC
Sent 26 Oct 2026, 14:19:05 UTC
Report deadline 31 Oct 2026, 14:19:05 UTC
Received 26 Oct 2026, 16:48:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654590
Run time 1 hours 9 min 15 sec
CPU time 1 hours 2 min 27 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,317.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.66 MB
Peak swap size 6.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:40:18 (3504): wrapper (7.9.26016): starting
08:40:18 (3504): 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
08:40:24 (3504): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:40:24 (3504): 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
09:47:58 (3504): C:/Windows/system32/cmd.exe exited; CPU time 3747.765625
09:47:58 (3504): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 64478175 bytes.
Dumping objects ->
{3835449} normal block at 0x0000025D389A9650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x0000025D38984270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x0000025D38984190, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835416} normal block at 0x0000025D38984120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x0000025D389840B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835374} normal block at 0x0000025D3A6ECAC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x0000025D389DCD70, 140 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) : {3835360} normal block at 0x0000025D3897F390, 8 bytes long.
 Data: <  &#238;8]   > 00 00 EE 38 5D 02 00 00 
{3834646} normal block at 0x0000025D389DCCA0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000025D3897F980, 8 bytes long.
 Data: < &#230;&#165;8]   > 00 E6 A5 38 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025D38980260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025D38975580, 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 0x0000025D38985B10, 16 bytes long.
 Data: < K 8]           > 18 4B 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025D38985390, 16 bytes long.
 Data: <&#240;J 8]           > F0 4A 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025D3897E060, 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 0x0000025D38985700, 16 bytes long.
 Data: <&#200;J 8]           > C8 4A 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025D38985840, 16 bytes long.
 Data: <&#160;J 8]           > A0 4A 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025D389858E0, 16 bytes long.
 Data: <xJ 8]           > 78 4A 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025D38984D50, 16 bytes long.
 Data: <PJ 8]           > 50 4A 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025D38983FD0, 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 0x0000025D38985980, 16 bytes long.
 Data: < &#133;&#151;8]           > 08 85 97 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025D3897E3C0, 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 0x0000025D38985340, 16 bytes long.
 Data: <&#224;&#132;&#151;8]           > E0 84 97 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025D389856B0, 16 bytes long.
 Data: <&#184;&#132;&#151;8]           > B8 84 97 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025D389852A0, 16 bytes long.
 Data: < &#132;&#151;8]           > 90 84 97 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025D38985250, 16 bytes long.
 Data: <h&#132;&#151;8]           > 68 84 97 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025D38984D00, 16 bytes long.
 Data: <@&#132;&#151;8]           > 40 84 97 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025D38985A20, 16 bytes long.
 Data: < &#132;&#151;8]           > 18 84 97 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025D3897E660, 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 0x0000025D38984CB0, 16 bytes long.
 Data: <&#240;&#131;&#151;8]           > F0 83 97 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025D389783F0, 320 bytes long.
 Data: <&#176;L 8]   `&#230;&#151;8]   > B0 4C 98 38 5D 02 00 00 60 E6 97 38 5D 02 00 00 
{272} normal block at 0x0000025D38985AC0, 16 bytes long.
 Data: <0J 8]           > 30 4A 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025D389852F0, 16 bytes long.
 Data: < J 8]           > 08 4A 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025D3897E5A0, 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 0x0000025D38984F80, 16 bytes long.
 Data: <&#224;I 8]           > E0 49 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025D3897DB80, 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 0x0000025D38984C60, 16 bytes long.
 Data: <(I 8]           > 28 49 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025D38985BB0, 16 bytes long.
 Data: < I 8]           > 00 49 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025D389857A0, 16 bytes long.
 Data: <&#216;H 8]           > D8 48 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025D3897EEE0, 16 bytes long.
 Data: <&#176;H 8]           > B0 48 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025D3897F9D0, 16 bytes long.
 Data: < H 8]           > 88 48 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025D3897F7A0, 16 bytes long.
 Data: <`H 8]           > 60 48 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025D3897F6B0, 16 bytes long.
 Data: <`? 8]           > 60 3F 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025D38983F60, 40 bytes long.
 Data: <&#176;&#246;&#151;8]   &#192;&#202;n:]   > B0 F6 97 38 5D 02 00 00 C0 CA 6E 3A 5D 02 00 00 
{258} normal block at 0x0000025D3897ED00, 16 bytes long.
 Data: <@H 8]           > 40 48 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025D3897EC10, 16 bytes long.
 Data: < H 8]           > 18 48 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025D3897E900, 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 0x0000025D3897F520, 16 bytes long.
 Data: <&#240;G 8]           > F0 47 98 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025D389847F0, 992 bytes long.
 Data: < &#245;&#151;8]    &#233;&#151;8]   > 20 F5 97 38 5D 02 00 00 00 E9 97 38 5D 02 00 00 
{90} normal block at 0x0000025D3897E300, 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 0x0000025D3897F610, 16 bytes long.
 Data: <&#160;&#198;&#150;8]           > A0 C6 96 38 5D 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000025D3896C6A0, 40 bytes long.
 Data: < &#246;&#151;8]    &#227;&#151;8]   > 10 F6 97 38 5D 02 00 00 00 E3 97 38 5D 02 00 00 
{67} normal block at 0x0000025D3897F070, 16 bytes long.
 Data: < &#234;&#215;&#183;&#246;           > 80 EA D7 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025D3897F2A0, 16 bytes long.
 Data: <@&#233;&#215;&#183;&#246;           > 40 E9 D7 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025D3897EF30, 16 bytes long.
 Data: <&#248;W&#212;&#183;&#246;           > F8 57 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025D3897F250, 16 bytes long.
 Data: <&#216;W&#212;&#183;&#246;           > D8 57 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025D3897F160, 16 bytes long.
 Data: <P &#212;&#183;&#246;           > 50 04 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025D3897F930, 16 bytes long.
 Data: <0 &#212;&#183;&#246;           > 30 04 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025D3897F200, 16 bytes long.
 Data: <&#224; &#212;&#183;&#246;           > E0 02 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025D3897F1B0, 16 bytes long.
 Data: <  &#212;&#183;&#246;           > 10 04 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025D3897FA20, 16 bytes long.
 Data: <p &#212;&#183;&#246;           > 70 04 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025D3897EB70, 16 bytes long.
 Data: < &#192;&#210;&#183;&#246;           > 18 C0 D2 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra