Task 38678183

Name test_440-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND4444_1
Workunit 31619860
Created 26 Oct 2026, 16:37:31 UTC
Sent 26 Oct 2026, 16:37:34 UTC
Report deadline 31 Oct 2026, 16:37:34 UTC
Received 26 Oct 2026, 17:08:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652843
Run time 25 min 37 sec
CPU time 24 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,198.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.38 MB
Peak swap size 12.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:43:13 (23708): wrapper (7.9.26016): starting
11:43:13 (23708): 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
11:43:14 (23708): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:43:14 (23708): 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
12:08:08 (23708): C:/Windows/system32/cmd.exe exited; CPU time 1491.343750
12:08:08 (23708): 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: 23638933 bytes.
Dumping objects ->
{3835550} normal block at 0x000001D425B55AF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x000001D425B559A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835528} normal block at 0x000001D425B55620, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835517} normal block at 0x000001D425B55A10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x000001D425B55770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835475} normal block at 0x000001D4278AD0E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x000001D42790D7E0, 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) : {3835461} normal block at 0x000001D425B4E060, 8 bytes long.
 Data: <   &&#212;   > 00 00 06 26 D4 01 00 00 
{3834683} normal block at 0x000001D42790E390, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001D425B4DF70, 8 bytes long.
 Data: < S&#149;'&#212;   > 90 53 95 27 D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D425B50210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D425B45660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001D425B55080, 16 bytes long.
 Data: <hT&#181;%&#212;           > 68 54 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D425B54450, 16 bytes long.
 Data: <@T&#181;%&#212;           > 40 54 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D425B4F880, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001D425B549A0, 16 bytes long.
 Data: < T&#181;%&#212;           > 18 54 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D425B54AE0, 16 bytes long.
 Data: <&#240;S&#181;%&#212;           > F0 53 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D425B54F90, 16 bytes long.
 Data: <&#200;S&#181;%&#212;           > C8 53 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D425B54860, 16 bytes long.
 Data: <&#160;S&#181;%&#212;           > A0 53 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D425B558C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001D425B54A90, 16 bytes long.
 Data: <8&#134;&#180;%&#212;           > 38 86 B4 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D425B4F3A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001D425B54E00, 16 bytes long.
 Data: < &#134;&#180;%&#212;           > 10 86 B4 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D425B54310, 16 bytes long.
 Data: <&#232;&#133;&#180;%&#212;           > E8 85 B4 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D425B54BD0, 16 bytes long.
 Data: <&#192;&#133;&#180;%&#212;           > C0 85 B4 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D425B54B80, 16 bytes long.
 Data: < &#133;&#180;%&#212;           > 98 85 B4 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D425B54950, 16 bytes long.
 Data: <p&#133;&#180;%&#212;           > 70 85 B4 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D425B54DB0, 16 bytes long.
 Data: <H&#133;&#180;%&#212;           > 48 85 B4 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D425B4F9A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001D425B546D0, 16 bytes long.
 Data: < &#133;&#180;%&#212;           > 20 85 B4 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D425B48520, 320 bytes long.
 Data: <&#208;F&#181;%&#212;   &#160;&#249;&#180;%&#212;   > D0 46 B5 25 D4 01 00 00 A0 F9 B4 25 D4 01 00 00 
{273} normal block at 0x000001D425B547C0, 16 bytes long.
 Data: < S&#181;%&#212;           > 80 53 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D425B54360, 16 bytes long.
 Data: <XS&#181;%&#212;           > 58 53 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D425B4F280, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001D425B54D60, 16 bytes long.
 Data: <0S&#181;%&#212;           > 30 53 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D425B4F040, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001D425B54CC0, 16 bytes long.
 Data: <xR&#181;%&#212;           > 78 52 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D425B54900, 16 bytes long.
 Data: <PR&#181;%&#212;           > 50 52 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D425B54E50, 16 bytes long.
 Data: <(R&#181;%&#212;           > 28 52 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D425B54B30, 16 bytes long.
 Data: < R&#181;%&#212;           > 00 52 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D425B54630, 16 bytes long.
 Data: <&#216;Q&#181;%&#212;           > D8 51 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D425B54720, 16 bytes long.
 Data: <&#176;Q&#181;%&#212;           > B0 51 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D425B545E0, 16 bytes long.
 Data: < &#227;&#179;%&#212;           > 20 E3 B3 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D425B3E320, 40 bytes long.
 Data: <&#224;E&#181;%&#212;   &#224;&#208;&#138;'&#212;   > E0 45 B5 25 D4 01 00 00 E0 D0 8A 27 D4 01 00 00 
{259} normal block at 0x000001D425B54400, 16 bytes long.
 Data: < Q&#181;%&#212;           > 90 51 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D425B548B0, 16 bytes long.
 Data: <hQ&#181;%&#212;           > 68 51 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D425B4EF20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001D425B541D0, 16 bytes long.
 Data: <@Q&#181;%&#212;           > 40 51 B5 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D425B55140, 992 bytes long.
 Data: <&#208;A&#181;%&#212;    &#239;&#180;%&#212;   > D0 41 B5 25 D4 01 00 00 20 EF B4 25 D4 01 00 00 
{91} normal block at 0x000001D425B4EC20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001D425B4E470, 16 bytes long.
 Data: <0&#220;&#179;%&#212;           > 30 DC B3 25 D4 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D425B3DC30, 40 bytes long.
 Data: <p&#228;&#180;%&#212;    &#236;&#180;%&#212;   > 70 E4 B4 25 D4 01 00 00 20 EC B4 25 D4 01 00 00 
{68} normal block at 0x000001D425B4DF20, 16 bytes long.
 Data: < &#234;2&#181;&#246;           > 80 EA 32 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D425B4E970, 16 bytes long.
 Data: <@&#233;2&#181;&#246;           > 40 E9 32 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D425B4E740, 16 bytes long.
 Data: <&#248;W/&#181;&#246;           > F8 57 2F B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D425B4DED0, 16 bytes long.
 Data: <&#216;W/&#181;&#246;           > D8 57 2F B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D425B4E6A0, 16 bytes long.
 Data: <P /&#181;&#246;           > 50 04 2F B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D425B4E650, 16 bytes long.
 Data: <0 /&#181;&#246;           > 30 04 2F B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D425B4E8D0, 16 bytes long.
 Data: <&#224; /&#181;&#246;           > E0 02 2F B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D425B4E790, 16 bytes long.
 Data: <  /&#181;&#246;           > 10 04 2F B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D425B4DC50, 16 bytes long.
 Data: <p /&#181;&#246;           > 70 04 2F B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D425B4E600, 16 bytes long.
 Data: < &#192;-&#181;&#246;           > 18 C0 2D B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra