Task 38675394

Name test_555-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND3763_0
Workunit 31617367
Created 26 Oct 2026, 8:09:19 UTC
Sent 26 Oct 2026, 8:09:24 UTC
Report deadline 31 Oct 2026, 8:09:24 UTC
Received 26 Oct 2026, 9:02:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 28 min
CPU time 25 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 23,243.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.02 MB
Peak swap size 9.89 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:35:02 (15240): wrapper (7.9.26016): starting
09:35:02 (15240): 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
09:35:03 (15240): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:35:03 (15240): 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
10:02:12 (15240): C:/Windows/system32/cmd.exe exited; CPU time 1545.921875
10:02:12 (15240): 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: 20612779 bytes.
Dumping objects ->
{3835234} normal block at 0x000001D96C77D070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001D96C77D3F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001D96C77CF20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x000001D96C77C900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000001D96AAE4CB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x000001D96C7C8220, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x000001D96C7DEBE0, 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) : {3835145} normal block at 0x000001D96AADF2F0, 8 bytes long.
 Data: <  &#236;j&#217;   > 00 00 EC 6A D9 01 00 00 
{3834542} normal block at 0x000001D96C7DF2C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001D96AADED50, 8 bytes long.
 Data: <&#208;3&#130;l&#217;   > D0 33 82 6C D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D96AAE13B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D96AAD6020, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001D96AAE58F0, 16 bytes long.
 Data: < i&#174;j&#217;           > 08 69 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D96AAE5760, 16 bytes long.
 Data: <&#224;h&#174;j&#217;           > E0 68 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D96AAE04A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001D96AAE56C0, 16 bytes long.
 Data: <&#184;h&#174;j&#217;           > B8 68 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D96AAE60C0, 16 bytes long.
 Data: < h&#174;j&#217;           > 90 68 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D96AAE5D50, 16 bytes long.
 Data: <hh&#174;j&#217;           > 68 68 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D96AAE5CB0, 16 bytes long.
 Data: <@h&#174;j&#217;           > 40 68 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D96AAE4D20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001D96AAE5C10, 16 bytes long.
 Data: <8&#232;&#173;j&#217;           > 38 E8 AD 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D96AADFB40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001D96AAE5DA0, 16 bytes long.
 Data: < &#232;&#173;j&#217;           > 10 E8 AD 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D96AAE64D0, 16 bytes long.
 Data: <&#232;&#231;&#173;j&#217;           > E8 E7 AD 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D96AAE6480, 16 bytes long.
 Data: <&#192;&#231;&#173;j&#217;           > C0 E7 AD 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D96AAE6070, 16 bytes long.
 Data: < &#231;&#173;j&#217;           > 98 E7 AD 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D96AAE5AD0, 16 bytes long.
 Data: <p&#231;&#173;j&#217;           > 70 E7 AD 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D96AAE5E40, 16 bytes long.
 Data: <H&#231;&#173;j&#217;           > 48 E7 AD 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D96AAE0020, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001D96AAE5C60, 16 bytes long.
 Data: < &#231;&#173;j&#217;           > 20 E7 AD 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D96AADE720, 320 bytes long.
 Data: <`\&#174;j&#217;     &#174;j&#217;   > 60 5C AE 6A D9 01 00 00 20 00 AE 6A D9 01 00 00 
{276} normal block at 0x000001D96AAE6390, 16 bytes long.
 Data: < h&#174;j&#217;           > 20 68 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D96AAE63E0, 16 bytes long.
 Data: <&#248;g&#174;j&#217;           > F8 67 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D96AADFFC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001D96AAE6020, 16 bytes long.
 Data: <&#208;g&#174;j&#217;           > D0 67 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D96AADFC60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001D96AAE5710, 16 bytes long.
 Data: < g&#174;j&#217;           > 18 67 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D96AAE5A30, 16 bytes long.
 Data: <&#240;f&#174;j&#217;           > F0 66 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D96AAE5B20, 16 bytes long.
 Data: <&#200;f&#174;j&#217;           > C8 66 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D96AAE6250, 16 bytes long.
 Data: <&#160;f&#174;j&#217;           > A0 66 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D96AAE6340, 16 bytes long.
 Data: <xf&#174;j&#217;           > 78 66 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D96AAE5DF0, 16 bytes long.
 Data: <Pf&#174;j&#217;           > 50 66 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D96AAE6430, 16 bytes long.
 Data: <&#224;N&#174;j&#217;           > E0 4E AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D96AAE4EE0, 40 bytes long.
 Data: <0d&#174;j&#217;    &#130;|l&#217;   > 30 64 AE 6A D9 01 00 00 20 82 7C 6C D9 01 00 00 
{262} normal block at 0x000001D96AAE62F0, 16 bytes long.
 Data: <0f&#174;j&#217;           > 30 66 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D96AAE5B70, 16 bytes long.
 Data: < f&#174;j&#217;           > 08 66 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D96AADFF60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001D96AAE5670, 16 bytes long.
 Data: <&#224;e&#174;j&#217;           > E0 65 AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D96AAE65E0, 992 bytes long.
 Data: <pV&#174;j&#217;   `&#255;&#173;j&#217;   > 70 56 AE 6A D9 01 00 00 60 FF AD 6A D9 01 00 00 
{94} normal block at 0x000001D96AAE0320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001D96AADF250, 16 bytes long.
 Data: < N&#174;j&#217;           > 00 4E AE 6A D9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D96AAE4E00, 40 bytes long.
 Data: <P&#242;&#173;j&#217;     &#174;j&#217;   > 50 F2 AD 6A D9 01 00 00 20 03 AE 6A D9 01 00 00 
{71} normal block at 0x000001D96AADF7F0, 16 bytes long.
 Data: < &#234;9T&#246;           > 80 EA 39 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D96AADF1B0, 16 bytes long.
 Data: <@&#233;9T&#246;           > 40 E9 39 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D96AADEB70, 16 bytes long.
 Data: <&#248;W6T&#246;           > F8 57 36 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D96AADF3E0, 16 bytes long.
 Data: <&#216;W6T&#246;           > D8 57 36 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D96AADF0C0, 16 bytes long.
 Data: <P 6T&#246;           > 50 04 36 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D96AADF160, 16 bytes long.
 Data: <0 6T&#246;           > 30 04 36 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D96AADEC10, 16 bytes long.
 Data: <&#224; 6T&#246;           > E0 02 36 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D96AADF930, 16 bytes long.
 Data: <  6T&#246;           > 10 04 36 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D96AADF2A0, 16 bytes long.
 Data: <p 6T&#246;           > 70 04 36 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D96AADF8E0, 16 bytes long.
 Data: < &#192;4T&#246;           > 18 C0 34 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra