Task 38688942

Name test_627-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND2240_0
Workunit 31630234
Created 28 Oct 2026, 17:08:12 UTC
Sent 28 Oct 2026, 17:08:13 UTC
Report deadline 2 Nov 2026, 17:08:13 UTC
Received 28 Oct 2026, 18:08:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615074
Run time 59 min 12 sec
CPU time 53 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,856.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.37 MB
Peak swap size 11.28 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:10:54 (7388): wrapper (7.9.26016): starting
18:10:54 (7388): 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
18:10:56 (7388): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:10:56 (7388): 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\29\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\29\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
19:07:47 (7388): C:/Windows/system32/cmd.exe exited; CPU time 3220.593750
19:07:47 (7388): 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: 47397169 bytes.
Dumping objects ->
{3835220} normal block at 0x000001E950245B20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001E9502463E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001E950245DC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x000001E950246220, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000001E950245FF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x000001E951E44A50, 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) : {3835132} normal block at 0x000001E950218050, 8 bytes long.
 Data: <   P&#233;   > 00 00 1B 50 E9 01 00 00 
{3833949} normal block at 0x000001E950218000, 8 bytes long.
 Data: <&#208; &#234;Q&#233;   > D0 0D EA 51 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001E950220D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E950205C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001E950222630, 16 bytes long.
 Data: <&#248;4"P&#233;           > F8 34 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E9502225E0, 16 bytes long.
 Data: <&#208;4"P&#233;           > D0 34 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E95021E170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001E950222590, 16 bytes long.
 Data: <&#168;4"P&#233;           > A8 34 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E9502224F0, 16 bytes long.
 Data: < 4"P&#233;           > 80 34 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E9502222C0, 16 bytes long.
 Data: <X4"P&#233;           > 58 34 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E950222220, 16 bytes long.
 Data: <04"P&#233;           > 30 34 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E95021C4E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001E950222A40, 16 bytes long.
 Data: < \ P&#233;           > 08 5C 20 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E95021D810, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001E9502224A0, 16 bytes long.
 Data: <&#224;[ P&#233;           > E0 5B 20 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E9502221D0, 16 bytes long.
 Data: <&#184;[ P&#233;           > B8 5B 20 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E950222180, 16 bytes long.
 Data: < [ P&#233;           > 90 5B 20 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E950222130, 16 bytes long.
 Data: <h[ P&#233;           > 68 5B 20 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E950222680, 16 bytes long.
 Data: <@[ P&#233;           > 40 5B 20 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E950221E10, 16 bytes long.
 Data: < [ P&#233;           > 18 5B 20 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E95021DA50, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x000001E950222090, 16 bytes long.
 Data: <&#240;Z P&#233;           > F0 5A 20 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E950205AF0, 320 bytes long.
 Data: <  "P&#233;   P&#218;!P&#233;   > 90 20 22 50 E9 01 00 00 50 DA 21 50 E9 01 00 00 
{270} normal block at 0x000001E950222310, 16 bytes long.
 Data: < 4"P&#233;           > 10 34 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E950222C20, 16 bytes long.
 Data: <&#232;3"P&#233;           > E8 33 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E95021DB10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001E950222BD0, 16 bytes long.
 Data: <&#192;3"P&#233;           > C0 33 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E95021D930, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001E950221F00, 16 bytes long.
 Data: < 3"P&#233;           > 08 33 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E950221F50, 16 bytes long.
 Data: <&#224;2"P&#233;           > E0 32 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E950222040, 16 bytes long.
 Data: <&#184;2"P&#233;           > B8 32 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E950222950, 16 bytes long.
 Data: < 2"P&#233;           > 90 32 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E950222B80, 16 bytes long.
 Data: <h2"P&#233;           > 68 32 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E950222450, 16 bytes long.
 Data: <@2"P&#233;           > 40 32 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E950221FF0, 16 bytes long.
 Data: <p&#196;!P&#233;           > 70 C4 21 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E95021C470, 40 bytes long.
 Data: <&#240; "P&#233;   PJ&#228;Q&#233;   > F0 1F 22 50 E9 01 00 00 50 4A E4 51 E9 01 00 00 
{256} normal block at 0x000001E950222810, 16 bytes long.
 Data: < 2"P&#233;           > 20 32 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E950221EB0, 16 bytes long.
 Data: <&#248;1"P&#233;           > F8 31 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E95021DB70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001E950222D60, 16 bytes long.
 Data: <&#208;1"P&#233;           > D0 31 22 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E9502231D0, 992 bytes long.
 Data: <`-"P&#233;   p&#219;!P&#233;   > 60 2D 22 50 E9 01 00 00 70 DB 21 50 E9 01 00 00 
{88} normal block at 0x000001E95021D570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001E950217B50, 16 bytes long.
 Data: < &#195;!P&#233;           > 20 C3 21 50 E9 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001E95021C320, 40 bytes long.
 Data: <P{!P&#233;   p&#213;!P&#233;   > 50 7B 21 50 E9 01 00 00 70 D5 21 50 E9 01 00 00 
{65} normal block at 0x000001E950217F60, 16 bytes long.
 Data: < &#234;&#206; &#246;           > 80 EA CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E950217E20, 16 bytes long.
 Data: <@&#233;&#206; &#246;           > 40 E9 CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E950217F10, 16 bytes long.
 Data: <&#248;W&#203; &#246;           > F8 57 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E9502176A0, 16 bytes long.
 Data: <&#216;W&#203; &#246;           > D8 57 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E950217DD0, 16 bytes long.
 Data: <P &#203; &#246;           > 50 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E950217830, 16 bytes long.
 Data: <0 &#203; &#246;           > 30 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E950217D30, 16 bytes long.
 Data: <&#224; &#203; &#246;           > E0 02 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E950217740, 16 bytes long.
 Data: <  &#203; &#246;           > 10 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E950217510, 16 bytes long.
 Data: <p &#203; &#246;           > 70 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E950217290, 16 bytes long.
 Data: < &#192;&#201; &#246;           > 18 C0 C9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra