Task 38654821

Name test_38-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND1102_1
Workunit 31598494
Created 24 Oct 2026, 7:58:20 UTC
Sent 24 Oct 2026, 7:58:33 UTC
Report deadline 29 Oct 2026, 7:58:33 UTC
Received 24 Oct 2026, 9:35:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 18 min 59 sec
CPU time 17 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,792.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.11 MB
Peak swap size 9.95 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:56:14 (57032): wrapper (7.9.26016): starting
03:56:14 (57032): 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
03:56:16 (57032): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:56:16 (57032): 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
04:14:28 (57032): C:/Windows/system32/cmd.exe exited; CPU time 1078.984375
04:14:28 (57032): 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: 28655985 bytes.
Dumping objects ->
{3835236} normal block at 0x000001D667CE1100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001D667CE14F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001D667CE1170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x000001D667CE16B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001D667CE1020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x000001D667DD74C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000001D667DEF310, 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) : {3835147} normal block at 0x000001D665FCDD20, 8 bytes long.
 Data: <  Jf&#214;   > 00 00 4A 66 D6 01 00 00 
{3834547} normal block at 0x000001D667DEF260, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001D665FCDA00, 8 bytes long.
 Data: <&#192;&#187;&#255;e&#214;   > C0 BB FF 65 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001D665FD2150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D665FC3120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001D665FD67A0, 16 bytes long.
 Data: <&#216;p&#253;e&#214;           > D8 70 FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D665FD6250, 16 bytes long.
 Data: <&#176;p&#253;e&#214;           > B0 70 FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D665FD00F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001D665FD6520, 16 bytes long.
 Data: < p&#253;e&#214;           > 88 70 FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D665FD5E90, 16 bytes long.
 Data: <`p&#253;e&#214;           > 60 70 FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D665FD6750, 16 bytes long.
 Data: <8p&#253;e&#214;           > 38 70 FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D665FD5E40, 16 bytes long.
 Data: < p&#253;e&#214;           > 10 70 FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D665FD0840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001D665FD6700, 16 bytes long.
 Data: <&#216;&#149;&#252;e&#214;           > D8 95 FC 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D665FD03F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001D665FD69D0, 16 bytes long.
 Data: <&#176;&#149;&#252;e&#214;           > B0 95 FC 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D665FD5DF0, 16 bytes long.
 Data: < &#149;&#252;e&#214;           > 88 95 FC 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D665FD62A0, 16 bytes long.
 Data: <`&#149;&#252;e&#214;           > 60 95 FC 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D665FD63E0, 16 bytes long.
 Data: <8&#149;&#252;e&#214;           > 38 95 FC 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D665FD6CA0, 16 bytes long.
 Data: < &#149;&#252;e&#214;           > 10 95 FC 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D665FD6C50, 16 bytes long.
 Data: <&#232;&#148;&#252;e&#214;           > E8 94 FC 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D665FD0270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001D665FD61B0, 16 bytes long.
 Data: <&#192;&#148;&#252;e&#214;           > C0 94 FC 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D665FC94C0, 320 bytes long.
 Data: <&#176;a&#253;e&#214;   p &#253;e&#214;   > B0 61 FD 65 D6 01 00 00 70 02 FD 65 D6 01 00 00 
{280} normal block at 0x000001D665FD6B60, 16 bytes long.
 Data: <&#240;o&#253;e&#214;           > F0 6F FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D665FD6340, 16 bytes long.
 Data: <&#200;o&#253;e&#214;           > C8 6F FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D665FCFFD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001D665FD6070, 16 bytes long.
 Data: <&#160;o&#253;e&#214;           > A0 6F FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D665FD01B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001D665FD6110, 16 bytes long.
 Data: <&#232;n&#253;e&#214;           > E8 6E FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D665FD6D40, 16 bytes long.
 Data: <&#192;n&#253;e&#214;           > C0 6E FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D665FD6C00, 16 bytes long.
 Data: < n&#253;e&#214;           > 98 6E FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D665FD66B0, 16 bytes long.
 Data: <pn&#253;e&#214;           > 70 6E FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D665FD6CF0, 16 bytes long.
 Data: <Hn&#253;e&#214;           > 48 6E FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D665FD6A70, 16 bytes long.
 Data: < n&#253;e&#214;           > 20 6E FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D665FD6200, 16 bytes long.
 Data: <` &#253;e&#214;           > 60 07 FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D665FD0760, 40 bytes long.
 Data: < b&#253;e&#214;   &#192;t&#221;g&#214;   > 00 62 FD 65 D6 01 00 00 C0 74 DD 67 D6 01 00 00 
{266} normal block at 0x000001D665FD6930, 16 bytes long.
 Data: < n&#253;e&#214;           > 00 6E FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D665FD60C0, 16 bytes long.
 Data: <&#216;m&#253;e&#214;           > D8 6D FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D665FD0570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001D665FD6BB0, 16 bytes long.
 Data: <&#176;m&#253;e&#214;           > B0 6D FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D665FD6DB0, 992 bytes long.
 Data: <&#176;k&#253;e&#214;   p &#253;e&#214;   > B0 6B FD 65 D6 01 00 00 70 05 FD 65 D6 01 00 00 
{98} normal block at 0x000001D665FD0090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001D665FCE540, 16 bytes long.
 Data: < 	&#253;e&#214;           > 90 09 FD 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001D665FD0990, 40 bytes long.
 Data: <@&#229;&#252;e&#214;     &#253;e&#214;   > 40 E5 FC 65 D6 01 00 00 90 00 FD 65 D6 01 00 00 
{75} normal block at 0x000001D665FCDF00, 16 bytes long.
 Data: < &#234;&#162;&#229;&#246;           > 80 EA A2 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D665FCDDC0, 16 bytes long.
 Data: <@&#233;&#162;&#229;&#246;           > 40 E9 A2 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D665FCDD70, 16 bytes long.
 Data: <&#248;W&#159;&#229;&#246;           > F8 57 9F E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D665FCE590, 16 bytes long.
 Data: <&#216;W&#159;&#229;&#246;           > D8 57 9F E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D665FCD910, 16 bytes long.
 Data: <P &#159;&#229;&#246;           > 50 04 9F E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D665FCD820, 16 bytes long.
 Data: <0 &#159;&#229;&#246;           > 30 04 9F E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D665FCE4A0, 16 bytes long.
 Data: <&#224; &#159;&#229;&#246;           > E0 02 9F E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D665FCD960, 16 bytes long.
 Data: <  &#159;&#229;&#246;           > 10 04 9F E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D665FCDA50, 16 bytes long.
 Data: <p &#159;&#229;&#246;           > 70 04 9F E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D665FCE450, 16 bytes long.
 Data: < &#192; &#229;&#246;           > 18 C0 9D E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra