Task 38684635

Name test_165-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND5467_0
Workunit 31626143
Created 27 Oct 2026, 17:16:00 UTC
Sent 27 Oct 2026, 17:16:03 UTC
Report deadline 1 Nov 2026, 17:16:03 UTC
Received 27 Oct 2026, 19:28:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616964
Run time 1 hours 29 min 24 sec
CPU time 1 hours 25 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,180.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.28 MB
Peak swap size 6.70 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:57:54 (24460): wrapper (7.9.26016): starting
19:57:54 (24460): 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
19:57:55 (24460): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:57:55 (24460): 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\14\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\14\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
21:26:48 (24460): C:/Windows/system32/cmd.exe exited; CPU time 5101.937500
21:26:48 (24460): 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: 77476879 bytes.
Dumping objects ->
{3835657} normal block at 0x00000179F028CF90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835646} normal block at 0x00000179EE6A4F00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x00000179EE6A4E20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835624} normal block at 0x00000179EE6A4D40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835613} normal block at 0x00000179EE6A4AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835582} normal block at 0x00000179F02D5AC0, 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) : {3835569} normal block at 0x00000179EE69E8C0, 8 bytes long.
 Data: <  ?&#240;y   > 00 00 3F F0 79 01 00 00 
{3833961} normal block at 0x00000179EE69ED20, 8 bytes long.
 Data: < [6&#240;y   > 00 5B 36 F0 79 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000179EE6A0DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000179EE696730, 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 0x00000179EE6A5820, 16 bytes long.
 Data: <&#248;fj&#238;y           > F8 66 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000179EE6A5AA0, 16 bytes long.
 Data: <&#208;fj&#238;y           > D0 66 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000179EE6A07D0, 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 0x00000179EE6A57D0, 16 bytes long.
 Data: <&#168;fj&#238;y           > A8 66 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000179EE6A56E0, 16 bytes long.
 Data: < fj&#238;y           > 80 66 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000179EE6A5A00, 16 bytes long.
 Data: <Xfj&#238;y           > 58 66 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000179EE6A6180, 16 bytes long.
 Data: <0fj&#238;y           > 30 66 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000179EE6A4870, 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 0x00000179EE6A60E0, 16 bytes long.
 Data: <&#168; i&#238;y           > A8 90 69 EE 79 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000179EE6A0650, 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 0x00000179EE6A6130, 16 bytes long.
 Data: <  i&#238;y           > 80 90 69 EE 79 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000179EE6A5C30, 16 bytes long.
 Data: <X i&#238;y           > 58 90 69 EE 79 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000179EE6A5FA0, 16 bytes long.
 Data: <0 i&#238;y           > 30 90 69 EE 79 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000179EE6A5640, 16 bytes long.
 Data: <  i&#238;y           > 08 90 69 EE 79 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000179EE6A6090, 16 bytes long.
 Data: <&#224; i&#238;y           > E0 8F 69 EE 79 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000179EE6A6270, 16 bytes long.
 Data: <&#184; i&#238;y           > B8 8F 69 EE 79 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000179EE69FA50, 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 0x00000179EE6A5BE0, 16 bytes long.
 Data: <  i&#238;y           > 90 8F 69 EE 79 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000179EE698F90, 320 bytes long.
 Data: <&#224;[j&#238;y   P&#250;i&#238;y   > E0 5B 6A EE 79 01 00 00 50 FA 69 EE 79 01 00 00 
{276} normal block at 0x00000179EE6A5DC0, 16 bytes long.
 Data: < fj&#238;y           > 10 66 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000179EE6A5690, 16 bytes long.
 Data: <&#232;ej&#238;y           > E8 65 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000179EE6A0050, 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 0x00000179EE6A5E10, 16 bytes long.
 Data: <&#192;ej&#238;y           > C0 65 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000179EE69F990, 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 0x00000179EE6A5E60, 16 bytes long.
 Data: < ej&#238;y           > 08 65 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000179EE6A5B40, 16 bytes long.
 Data: <&#224;dj&#238;y           > E0 64 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000179EE6A5780, 16 bytes long.
 Data: <&#184;dj&#238;y           > B8 64 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000179EE6A5550, 16 bytes long.
 Data: < dj&#238;y           > 90 64 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000179EE6A6040, 16 bytes long.
 Data: <hdj&#238;y           > 68 64 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000179EE6A55A0, 16 bytes long.
 Data: <@dj&#238;y           > 40 64 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000179EE6A5D20, 16 bytes long.
 Data: < Hj&#238;y           > 00 48 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000179EE6A4800, 40 bytes long.
 Data: < ]j&#238;y   &#192;Z-&#240;y   > 20 5D 6A EE 79 01 00 00 C0 5A 2D F0 79 01 00 00 
{262} normal block at 0x00000179EE6A5A50, 16 bytes long.
 Data: < dj&#238;y           > 20 64 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000179EE6A5500, 16 bytes long.
 Data: <&#248;cj&#238;y           > F8 63 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000179EE6A02F0, 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 0x00000179EE6A55F0, 16 bytes long.
 Data: <&#208;cj&#238;y           > D0 63 6A EE 79 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000179EE6A63D0, 992 bytes long.
 Data: <&#240;Uj&#238;y   &#240; j&#238;y   > F0 55 6A EE 79 01 00 00 F0 02 6A EE 79 01 00 00 
{94} normal block at 0x00000179EE69FFF0, 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 0x00000179EE69F3B0, 16 bytes long.
 Data: <@&#230;h&#238;y           > 40 E6 68 EE 79 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000179EE68E640, 40 bytes long.
 Data: <&#176;&#243;i&#238;y   &#240;&#255;i&#238;y   > B0 F3 69 EE 79 01 00 00 F0 FF 69 EE 79 01 00 00 
{71} normal block at 0x00000179EE69EBE0, 16 bytes long.
 Data: < &#234;&#196;a&#247;           > 80 EA C4 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000179EE69F6D0, 16 bytes long.
 Data: <@&#233;&#196;a&#247;           > 40 E9 C4 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000179EE69ED70, 16 bytes long.
 Data: <&#248;W&#193;a&#247;           > F8 57 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000179EE69F680, 16 bytes long.
 Data: <&#216;W&#193;a&#247;           > D8 57 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000179EE69F630, 16 bytes long.
 Data: <P &#193;a&#247;           > 50 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000179EE69F540, 16 bytes long.
 Data: <0 &#193;a&#247;           > 30 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000179EE69EC80, 16 bytes long.
 Data: <&#224; &#193;a&#247;           > E0 02 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000179EE69F5E0, 16 bytes long.
 Data: <  &#193;a&#247;           > 10 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000179EE69EB90, 16 bytes long.
 Data: <p &#193;a&#247;           > 70 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000179EE69EC30, 16 bytes long.
 Data: < &#192;&#191;a&#247;           > 18 C0 BF 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra