Task 38664429

Name test_139-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND4294_1
Workunit 31607557
Created 24 Oct 2026, 23:37:28 UTC
Sent 24 Oct 2026, 23:37:32 UTC
Report deadline 29 Oct 2026, 23:37:32 UTC
Received 25 Oct 2026, 5:42:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640581
Run time 4 hours 31 min 30 sec
CPU time 3 hours 59 min 40 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 44,749.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 776.12 MB
Peak swap size 13.03 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:46:22 (19452): wrapper (7.9.26016): starting
02:46:22 (19452): 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
02:46:24 (19452): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:46:24 (19452): 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\17\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\17\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
06:41:42 (19452): C:/Windows/system32/cmd.exe exited; CPU time 14380.609375
06:41:42 (19452): 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: 272852529 bytes.
Dumping objects ->
{3835259} normal block at 0x000002F2A552C5F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000002F2A552C6D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000002F2A552BFD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835226} normal block at 0x000002F2A552C740, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000002F2A5504A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835184} normal block at 0x000002F2A7365520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000002F2A737EF50, 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) : {3835170} normal block at 0x000002F2A54FF300, 8 bytes long.
 Data: <  &#160;&#165;&#242;   > 00 00 A0 A5 F2 02 00 00 
{3834557} normal block at 0x000002F2A737F420, 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 0x000002F2A54FF120, 8 bytes long.
 Data: <&#176;&#227;'&#167;&#242;   > B0 E3 27 A7 F2 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002F2A5500C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002F2A54F6680, 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 0x000002F2A5505810, 16 bytes long.
 Data: <(hP&#165;&#242;           > 28 68 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002F2A5506490, 16 bytes long.
 Data: < hP&#165;&#242;           > 00 68 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002F2A5500840, 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 0x000002F2A55057C0, 16 bytes long.
 Data: <&#216;gP&#165;&#242;           > D8 67 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002F2A5506260, 16 bytes long.
 Data: <&#176;gP&#165;&#242;           > B0 67 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002F2A5505F40, 16 bytes long.
 Data: < gP&#165;&#242;           > 88 67 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002F2A5505B30, 16 bytes long.
 Data: <`gP&#165;&#242;           > 60 67 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002F2A5504D90, 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 0x000002F2A55056D0, 16 bytes long.
 Data: <&#232;&#231;O&#165;&#242;           > E8 E7 4F A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002F2A5500000, 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 0x000002F2A5505E50, 16 bytes long.
 Data: <&#192;&#231;O&#165;&#242;           > C0 E7 4F A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002F2A5506440, 16 bytes long.
 Data: < &#231;O&#165;&#242;           > 98 E7 4F A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002F2A55059F0, 16 bytes long.
 Data: <p&#231;O&#165;&#242;           > 70 E7 4F A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002F2A5505CC0, 16 bytes long.
 Data: <H&#231;O&#165;&#242;           > 48 E7 4F A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002F2A55062B0, 16 bytes long.
 Data: < &#231;O&#165;&#242;           > 20 E7 4F A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002F2A5505770, 16 bytes long.
 Data: <&#248;&#230;O&#165;&#242;           > F8 E6 4F A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002F2A55003C0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000002F2A5505F90, 16 bytes long.
 Data: <&#208;&#230;O&#165;&#242;           > D0 E6 4F A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002F2A54FE6D0, 320 bytes long.
 Data: < _P&#165;&#242;   &#192; P&#165;&#242;   > 90 5F 50 A5 F2 02 00 00 C0 03 50 A5 F2 02 00 00 
{276} normal block at 0x000002F2A55060D0, 16 bytes long.
 Data: <@gP&#165;&#242;           > 40 67 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002F2A5505FE0, 16 bytes long.
 Data: < gP&#165;&#242;           > 18 67 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002F2A5500600, 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 0x000002F2A5505AE0, 16 bytes long.
 Data: <&#240;fP&#165;&#242;           > F0 66 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002F2A54FFDC0, 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 0x000002F2A55059A0, 16 bytes long.
 Data: <8fP&#165;&#242;           > 38 66 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002F2A5505C20, 16 bytes long.
 Data: < fP&#165;&#242;           > 10 66 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002F2A5505720, 16 bytes long.
 Data: <&#232;eP&#165;&#242;           > E8 65 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002F2A55063A0, 16 bytes long.
 Data: <&#192;eP&#165;&#242;           > C0 65 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002F2A5506350, 16 bytes long.
 Data: < eP&#165;&#242;           > 98 65 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002F2A5505680, 16 bytes long.
 Data: <peP&#165;&#242;           > 70 65 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002F2A5505EF0, 16 bytes long.
 Data: <&#208;KP&#165;&#242;           > D0 4B 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002F2A5504BD0, 40 bytes long.
 Data: <&#240;^P&#165;&#242;    U6&#167;&#242;   > F0 5E 50 A5 F2 02 00 00 20 55 36 A7 F2 02 00 00 
{262} normal block at 0x000002F2A5505EA0, 16 bytes long.
 Data: <PeP&#165;&#242;           > 50 65 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002F2A5505630, 16 bytes long.
 Data: <(eP&#165;&#242;           > 28 65 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002F2A54FFFA0, 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 0x000002F2A5505E00, 16 bytes long.
 Data: < eP&#165;&#242;           > 00 65 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002F2A5506500, 992 bytes long.
 Data: < ^P&#165;&#242;   &#160;&#255;O&#165;&#242;   > 00 5E 50 A5 F2 02 00 00 A0 FF 4F A5 F2 02 00 00 
{94} normal block at 0x000002F2A54FFE80, 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 0x000002F2A54FF4E0, 16 bytes long.
 Data: <0PP&#165;&#242;           > 30 50 50 A5 F2 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002F2A5505030, 40 bytes long.
 Data: <&#224;&#244;O&#165;&#242;    &#254;O&#165;&#242;   > E0 F4 4F A5 F2 02 00 00 80 FE 4F A5 F2 02 00 00 
{71} normal block at 0x000002F2A54FF800, 16 bytes long.
 Data: < &#234;ML&#247;           > 80 EA 4D 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002F2A54FF940, 16 bytes long.
 Data: <@&#233;ML&#247;           > 40 E9 4D 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002F2A54FED60, 16 bytes long.
 Data: <&#248;WJL&#247;           > F8 57 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002F2A54FF3F0, 16 bytes long.
 Data: <&#216;WJL&#247;           > D8 57 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002F2A54FEC20, 16 bytes long.
 Data: <P JL&#247;           > 50 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002F2A54FF8A0, 16 bytes long.
 Data: <0 JL&#247;           > 30 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002F2A54FEC70, 16 bytes long.
 Data: <&#224; JL&#247;           > E0 02 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002F2A54FF3A0, 16 bytes long.
 Data: <  JL&#247;           > 10 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002F2A54FF6C0, 16 bytes long.
 Data: <p JL&#247;           > 70 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002F2A54FF350, 16 bytes long.
 Data: < &#192;HL&#247;           > 18 C0 48 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra