Task 38673543

Name test_850-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND0323_0
Workunit 31615615
Created 26 Oct 2026, 2:42:16 UTC
Sent 26 Oct 2026, 2:42:27 UTC
Report deadline 31 Oct 2026, 2:42:27 UTC
Received 26 Oct 2026, 4:28:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654728
Run time 1 hours 9 min 57 sec
CPU time 1 hours 5 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 635.25 MB
Peak swap size 3.70 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:16:27 (1000): wrapper (7.9.26016): starting
22:16:27 (1000): 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
22:16:29 (1000): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:16:29 (1000): 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
23:25:11 (1000): C:/Windows/system32/cmd.exe exited; CPU time 3909.140625
23:25:11 (1000): 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: 51978379 bytes.
Dumping objects ->
{3835276} normal block at 0x000001E289934BE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001E2899344E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001E289934B70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001E2899346A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001E289934630, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001E28B5CA4E0, 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) : {3835188} normal block at 0x000001E28992FC90, 8 bytes long.
 Data: <  &#221;&#137;&#226;   > 00 00 DD 89 E2 01 00 00 
{3833957} normal block at 0x000001E2899301E0, 8 bytes long.
 Data: <07b&#139;&#226;   > 30 37 62 8B E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E289930D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E2899269E0, 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 0x000001E289935E40, 16 bytes long.
 Data: <xU&#147;&#137;&#226;           > 78 55 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E289935800, 16 bytes long.
 Data: <PU&#147;&#137;&#226;           > 50 55 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E28992E5A0, 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 0x000001E289935EE0, 16 bytes long.
 Data: <(U&#147;&#137;&#226;           > 28 55 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E2899365C0, 16 bytes long.
 Data: < U&#147;&#137;&#226;           > 00 55 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E2899357B0, 16 bytes long.
 Data: <&#216;T&#147;&#137;&#226;           > D8 54 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E289935940, 16 bytes long.
 Data: <&#176;T&#147;&#137;&#226;           > B0 54 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E289934860, 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 0x000001E289935AD0, 16 bytes long.
 Data: <h &#146;&#137;&#226;           > 68 8F 92 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E28992EDE0, 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 0x000001E289936070, 16 bytes long.
 Data: <@ &#146;&#137;&#226;           > 40 8F 92 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E289936340, 16 bytes long.
 Data: <  &#146;&#137;&#226;           > 18 8F 92 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E289936160, 16 bytes long.
 Data: <&#240;&#142;&#146;&#137;&#226;           > F0 8E 92 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E289936430, 16 bytes long.
 Data: <&#200;&#142;&#146;&#137;&#226;           > C8 8E 92 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E2899359E0, 16 bytes long.
 Data: <&#160;&#142;&#146;&#137;&#226;           > A0 8E 92 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E289935B20, 16 bytes long.
 Data: <x&#142;&#146;&#137;&#226;           > 78 8E 92 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E28992F2C0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000001E2899358F0, 16 bytes long.
 Data: <P&#142;&#146;&#137;&#226;           > 50 8E 92 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E289928E50, 320 bytes long.
 Data: <&#240;X&#147;&#137;&#226;   &#192;&#242;&#146;&#137;&#226;   > F0 58 93 89 E2 01 00 00 C0 F2 92 89 E2 01 00 00 
{274} normal block at 0x000001E289935F80, 16 bytes long.
 Data: < T&#147;&#137;&#226;           > 90 54 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E289936110, 16 bytes long.
 Data: <hT&#147;&#137;&#226;           > 68 54 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E28992ED80, 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 0x000001E289935D50, 16 bytes long.
 Data: <@T&#147;&#137;&#226;           > 40 54 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E28992F0E0, 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 0x000001E289935A80, 16 bytes long.
 Data: < S&#147;&#137;&#226;           > 88 53 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E2899362F0, 16 bytes long.
 Data: <`S&#147;&#137;&#226;           > 60 53 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E289935A30, 16 bytes long.
 Data: <8S&#147;&#137;&#226;           > 38 53 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E289935C10, 16 bytes long.
 Data: < S&#147;&#137;&#226;           > 10 53 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E289930370, 16 bytes long.
 Data: <&#232;R&#147;&#137;&#226;           > E8 52 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E289930320, 16 bytes long.
 Data: <&#192;R&#147;&#137;&#226;           > C0 52 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E289930280, 16 bytes long.
 Data: <&#176;I&#147;&#137;&#226;           > B0 49 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E2899349B0, 40 bytes long.
 Data: <  &#147;&#137;&#226;   &#224;&#164;\&#139;&#226;   > 80 02 93 89 E2 01 00 00 E0 A4 5C 8B E2 01 00 00 
{260} normal block at 0x000001E28992FC40, 16 bytes long.
 Data: <&#160;R&#147;&#137;&#226;           > A0 52 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E28992F970, 16 bytes long.
 Data: <xR&#147;&#137;&#226;           > 78 52 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E28992EC60, 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 0x000001E2899302D0, 16 bytes long.
 Data: <PR&#147;&#137;&#226;           > 50 52 93 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E289935250, 992 bytes long.
 Data: <&#208; &#147;&#137;&#226;   `&#236;&#146;&#137;&#226;   > D0 02 93 89 E2 01 00 00 60 EC 92 89 E2 01 00 00 
{92} normal block at 0x000001E28992F020, 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 0x000001E28992F7E0, 16 bytes long.
 Data: <&#240;&#198;&#145;&#137;&#226;           > F0 C6 91 89 E2 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E28991C6F0, 40 bytes long.
 Data: <&#224;&#247;&#146;&#137;&#226;    &#240;&#146;&#137;&#226;   > E0 F7 92 89 E2 01 00 00 20 F0 92 89 E2 01 00 00 
{69} normal block at 0x000001E28992FA60, 16 bytes long.
 Data: < &#234; z&#246;           > 80 EA 19 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E28992FB50, 16 bytes long.
 Data: <@&#233; z&#246;           > 40 E9 19 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E28992F5B0, 16 bytes long.
 Data: <&#248;W z&#246;           > F8 57 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E2899304B0, 16 bytes long.
 Data: <&#216;W z&#246;           > D8 57 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E28992F9C0, 16 bytes long.
 Data: <P  z&#246;           > 50 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E28992F600, 16 bytes long.
 Data: <0  z&#246;           > 30 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E28992FF60, 16 bytes long.
 Data: <&#224;  z&#246;           > E0 02 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E28992FFB0, 16 bytes long.
 Data: <   z&#246;           > 10 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E28992FDD0, 16 bytes long.
 Data: <p  z&#246;           > 70 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E28992F920, 16 bytes long.
 Data: < &#192; z&#246;           > 18 C0 14 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra