Task 38675518

Name test_769-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND0276_1
Workunit 31617471
Created 26 Oct 2026, 8:31:28 UTC
Sent 26 Oct 2026, 8:31:29 UTC
Report deadline 31 Oct 2026, 8:31:29 UTC
Received 26 Oct 2026, 10:56:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654946
Run time 1 hours 0 min 21 sec
CPU time 59 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,147.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.18 MB
Peak swap size 5.35 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:37:45 (1844): wrapper (7.9.26016): starting
10:37:45 (1844): 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
10:37:46 (1844): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:37:46 (1844): 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:\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:\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: Exiting with failure status due to previous errors
11:37:06 (1844): C:/Windows/system32/cmd.exe exited; CPU time 3548.671875
11:37:06 (1844): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 48320031 bytes.
Dumping objects ->
{3835464} normal block at 0x00000211A6BC45C0, 48 bytes long.
 Data: <PATH=C:\boinc\sl> 50 41 54 48 3D 43 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835453} normal block at 0x00000211A8A80850, 32 bytes long.
 Data: <HOME=C:\boinc\sl> 48 4F 4D 45 3D 43 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835442} normal block at 0x00000211A8A80670, 32 bytes long.
 Data: <TMP=C:\boinc\slo> 54 4D 50 3D 43 3A 5C 62 6F 69 6E 63 5C 73 6C 6F 
{3835431} normal block at 0x00000211A8A7F230, 32 bytes long.
 Data: <TEMP=C:\boinc\sl> 54 45 4D 50 3D 43 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835420} normal block at 0x00000211A8A7F8F0, 32 bytes long.
 Data: <TMPDIR=C:\boinc\> 54 4D 50 44 49 52 3D 43 3A 5C 62 6F 69 6E 63 5C 
{3835389} normal block at 0x00000211A6BC4BE0, 48 bytes long.
 Data: <PATH=C:\boinc\sl> 50 41 54 48 3D 43 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835378} normal block at 0x00000211A8A4E2D0, 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) : {3835375} normal block at 0x00000211A6BC0F10, 8 bytes long.
 Data: <  |&#168;    > 00 00 7C A8 11 02 00 00 
{3834659} normal block at 0x00000211A8A4E7A0, 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 0x00000211A6BC0D30, 8 bytes long.
 Data: <&#208;'&#169;&#168;    > D0 27 A9 A8 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000211A6BB6A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000211A6BB7B30, 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 0x00000211A6BC5690, 16 bytes long.
 Data: <&#168;T&#188;&#166;            > A8 54 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000211A6BC5D70, 16 bytes long.
 Data: < T&#188;&#166;            > 80 54 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000211A6BC0050, 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 0x00000211A6BC5910, 16 bytes long.
 Data: <XT&#188;&#166;            > 58 54 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000211A6BC6270, 16 bytes long.
 Data: <0T&#188;&#166;            > 30 54 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000211A6BC5EB0, 16 bytes long.
 Data: < T&#188;&#166;            > 08 54 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000211A6BC5640, 16 bytes long.
 Data: <&#224;S&#188;&#166;            > E0 53 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000211A6BC4860, 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 0x00000211A6BC6180, 16 bytes long.
 Data: <&#216;&#181;&#186;&#166;            > D8 B5 BA A6 11 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000211A6BC0530, 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 0x00000211A6BC5A00, 16 bytes long.
 Data: <&#176;&#181;&#186;&#166;            > B0 B5 BA A6 11 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000211A6BC5B90, 16 bytes long.
 Data: < &#181;&#186;&#166;            > 88 B5 BA A6 11 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000211A6BC62C0, 16 bytes long.
 Data: <`&#181;&#186;&#166;            > 60 B5 BA A6 11 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000211A6BC55F0, 16 bytes long.
 Data: <8&#181;&#186;&#166;            > 38 B5 BA A6 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000211A6BC5FF0, 16 bytes long.
 Data: < &#181;&#186;&#166;            > 10 B5 BA A6 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000211A6BC5960, 16 bytes long.
 Data: <&#232;&#180;&#186;&#166;            > E8 B4 BA A6 11 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000211A6BBF990, 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 0x00000211A6BC6540, 16 bytes long.
 Data: <&#192;&#180;&#186;&#166;            > C0 B4 BA A6 11 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000211A6BAB4C0, 320 bytes long.
 Data: <@e&#188;&#166;     &#249;&#187;&#166;    > 40 65 BC A6 11 02 00 00 90 F9 BB A6 11 02 00 00 
{276} normal block at 0x00000211A6BC6220, 16 bytes long.
 Data: <&#192;S&#188;&#166;            > C0 53 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000211A6BC63B0, 16 bytes long.
 Data: < S&#188;&#166;            > 98 53 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000211A6BC04D0, 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 0x00000211A6BC61D0, 16 bytes long.
 Data: <pS&#188;&#166;            > 70 53 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000211A6BBF8D0, 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 0x00000211A6BC5820, 16 bytes long.
 Data: <&#184;R&#188;&#166;            > B8 52 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000211A6BC5A50, 16 bytes long.
 Data: < R&#188;&#166;            > 90 52 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000211A6BC64F0, 16 bytes long.
 Data: <hR&#188;&#166;            > 68 52 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000211A6BC5DC0, 16 bytes long.
 Data: <@R&#188;&#166;            > 40 52 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000211A6BC60E0, 16 bytes long.
 Data: < R&#188;&#166;            > 18 52 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000211A6BC0CE0, 16 bytes long.
 Data: <&#240;Q&#188;&#166;            > F0 51 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000211A6BC0A10, 16 bytes long.
 Data: <&#176;I&#188;&#166;            > B0 49 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000211A6BC49B0, 40 bytes long.
 Data: <  &#188;&#166;    &#224;K&#188;&#166;    > 10 0A BC A6 11 02 00 00 E0 4B BC A6 11 02 00 00 
{262} normal block at 0x00000211A6BC0B50, 16 bytes long.
 Data: <&#208;Q&#188;&#166;            > D0 51 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000211A6BC12D0, 16 bytes long.
 Data: <&#168;Q&#188;&#166;            > A8 51 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000211A6BBFB70, 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 0x00000211A6BC0BF0, 16 bytes long.
 Data: < Q&#188;&#166;            > 80 51 BC A6 11 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000211A6BC5180, 992 bytes long.
 Data: <&#240; &#188;&#166;    p&#251;&#187;&#166;    > F0 0B BC A6 11 02 00 00 70 FB BB A6 11 02 00 00 
{94} normal block at 0x00000211A6BBF7B0, 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 0x00000211A6BC14B0, 16 bytes long.
 Data: < &#239;&#186;&#166;            > 80 EF BA A6 11 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000211A6BAEF80, 40 bytes long.
 Data: <&#176; &#188;&#166;    &#176;&#247;&#187;&#166;    > B0 14 BC A6 11 02 00 00 B0 F7 BB A6 11 02 00 00 
{71} normal block at 0x00000211A6BC0A60, 16 bytes long.
 Data: < &#234;w3&#246;           > 80 EA 77 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000211A6BC15F0, 16 bytes long.
 Data: <@&#233;w3&#246;           > 40 E9 77 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000211A6BC0970, 16 bytes long.
 Data: <&#248;Wt3&#246;           > F8 57 74 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000211A6BC13C0, 16 bytes long.
 Data: <&#216;Wt3&#246;           > D8 57 74 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000211A6BC1320, 16 bytes long.
 Data: <P t3&#246;           > 50 04 74 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000211A6BC1410, 16 bytes long.
 Data: <0 t3&#246;           > 30 04 74 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000211A6BC0FB0, 16 bytes long.
 Data: <&#224; t3&#246;           > E0 02 74 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000211A6BC0BA0, 16 bytes long.
 Data: <  t3&#246;           > 10 04 74 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000211A6BC0830, 16 bytes long.
 Data: <p t3&#246;           > 70 04 74 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000211A6BC1050, 16 bytes long.
 Data: < &#192;r3&#246;           > 18 C0 72 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra