Task 38677790

Name test_245-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND6089_0
Workunit 31619646
Created 26 Oct 2026, 15:25:20 UTC
Sent 26 Oct 2026, 15:25:23 UTC
Report deadline 31 Oct 2026, 15:25:23 UTC
Received 26 Oct 2026, 15:56:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628937
Run time 29 min 53 sec
CPU time 27 min 27 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,738.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.19 MB
Peak swap size 6.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:26:48 (19720): wrapper (7.9.26016): starting
15:26:48 (19720): 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
15:26:49 (19720): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:26:49 (19720): 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\12\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\12\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
15:55:35 (19720): C:/Windows/system32/cmd.exe exited; CPU time 1647.015625
15:55:35 (19720): 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: 26731575 bytes.
Dumping objects ->
{3835306} normal block at 0x000001F972783600, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000001F9709347C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000001F970934750, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x000001F9709346E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001F970934600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000001F9726F6000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001F97270E890, 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) : {3835217} normal block at 0x000001F9709301F0, 8 bytes long.
 Data: <  &#229;p&#249;   > 00 00 E5 70 F9 01 00 00 
{3834571} normal block at 0x000001F97270E470, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001F970930470, 8 bytes long.
 Data: < &#161;&#149;p&#249;   > 10 A1 95 70 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F970930A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F970926120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001F970935DF0, 16 bytes long.
 Data: <8f&#147;p&#249;           > 38 66 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F970935F30, 16 bytes long.
 Data: < f&#147;p&#249;           > 10 66 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F97092ED70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001F970935B20, 16 bytes long.
 Data: <&#232;e&#147;p&#249;           > E8 65 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F970936160, 16 bytes long.
 Data: <&#192;e&#147;p&#249;           > C0 65 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F970935CB0, 16 bytes long.
 Data: < e&#147;p&#249;           > 98 65 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F9709353A0, 16 bytes long.
 Data: <pe&#147;p&#249;           > 70 65 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F970934910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001F9709354E0, 16 bytes long.
 Data: <&#168; &#146;p&#249;           > A8 8F 92 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F97092F070, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001F9709358A0, 16 bytes long.
 Data: <  &#146;p&#249;           > 80 8F 92 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F970935940, 16 bytes long.
 Data: <X &#146;p&#249;           > 58 8F 92 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F970935C60, 16 bytes long.
 Data: <0 &#146;p&#249;           > 30 8F 92 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F970936110, 16 bytes long.
 Data: <  &#146;p&#249;           > 08 8F 92 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F9709355D0, 16 bytes long.
 Data: <&#224;&#142;&#146;p&#249;           > E0 8E 92 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F970936200, 16 bytes long.
 Data: <&#184;&#142;&#146;p&#249;           > B8 8E 92 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F97092E770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001F970935C10, 16 bytes long.
 Data: < &#142;&#146;p&#249;           > 90 8E 92 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F970928E90, 320 bytes long.
 Data: < \&#147;p&#249;   p&#231;&#146;p&#249;   > 10 5C 93 70 F9 01 00 00 70 E7 92 70 F9 01 00 00 
{274} normal block at 0x000001F9709359E0, 16 bytes long.
 Data: <Pe&#147;p&#249;           > 50 65 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F970935800, 16 bytes long.
 Data: <(e&#147;p&#249;           > 28 65 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F97092F4F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001F9709353F0, 16 bytes long.
 Data: < e&#147;p&#249;           > 00 65 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F97092EFB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001F9709357B0, 16 bytes long.
 Data: <Hd&#147;p&#249;           > 48 64 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F9709362A0, 16 bytes long.
 Data: < d&#147;p&#249;           > 20 64 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F970935AD0, 16 bytes long.
 Data: <&#248;c&#147;p&#249;           > F8 63 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F970936020, 16 bytes long.
 Data: <&#208;c&#147;p&#249;           > D0 63 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F970935BC0, 16 bytes long.
 Data: <&#168;c&#147;p&#249;           > A8 63 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F970935710, 16 bytes long.
 Data: < c&#147;p&#249;           > 80 63 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F970935850, 16 bytes long.
 Data: < I&#147;p&#249;           > 80 49 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F970934980, 40 bytes long.
 Data: <PX&#147;p&#249;    `or&#249;   > 50 58 93 70 F9 01 00 00 00 60 6F 72 F9 01 00 00 
{260} normal block at 0x000001F970935FD0, 16 bytes long.
 Data: <`c&#147;p&#249;           > 60 63 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F970935F80, 16 bytes long.
 Data: <8c&#147;p&#249;           > 38 63 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F97092F2B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001F970935EE0, 16 bytes long.
 Data: < c&#147;p&#249;           > 10 63 93 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F970936310, 992 bytes long.
 Data: <&#224;^&#147;p&#249;   &#176;&#242;&#146;p&#249;   > E0 5E 93 70 F9 01 00 00 B0 F2 92 70 F9 01 00 00 
{92} normal block at 0x000001F97092E830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001F97092FD40, 16 bytes long.
 Data: <@&#199;&#145;p&#249;           > 40 C7 91 70 F9 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F97091C740, 40 bytes long.
 Data: <@&#253;&#146;p&#249;   0&#232;&#146;p&#249;   > 40 FD 92 70 F9 01 00 00 30 E8 92 70 F9 01 00 00 
{69} normal block at 0x000001F97092F930, 16 bytes long.
 Data: < &#234;&#222;&#201;&#246;           > 80 EA DE C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F97092FED0, 16 bytes long.
 Data: <@&#233;&#222;&#201;&#246;           > 40 E9 DE C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F970930380, 16 bytes long.
 Data: <&#248;W&#219;&#201;&#246;           > F8 57 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F9709303D0, 16 bytes long.
 Data: <&#216;W&#219;&#201;&#246;           > D8 57 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F97092F660, 16 bytes long.
 Data: <P &#219;&#201;&#246;           > 50 04 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F970930560, 16 bytes long.
 Data: <0 &#219;&#201;&#246;           > 30 04 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F97092F7F0, 16 bytes long.
 Data: <&#224; &#219;&#201;&#246;           > E0 02 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F97092FCF0, 16 bytes long.
 Data: <  &#219;&#201;&#246;           > 10 04 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F97092FB10, 16 bytes long.
 Data: <p &#219;&#201;&#246;           > 70 04 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F970930330, 16 bytes long.
 Data: < &#192;&#217;&#201;&#246;           > 18 C0 D9 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra