Task 38678393

Name test_618-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND7050_0
Workunit 31620214
Created 26 Oct 2026, 17:15:53 UTC
Sent 26 Oct 2026, 17:15:55 UTC
Report deadline 31 Oct 2026, 17:15:55 UTC
Received 26 Oct 2026, 18:25:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654844
Run time 34 min 22 sec
CPU time 30 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.22 MB
Peak swap size 2.39 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:50:27 (1048): wrapper (7.9.26016): starting
19:50:27 (1048): 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
19:50:29 (1048): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:50:29 (1048): 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 'G:\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 'G:\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
20:23:06 (1048): C:/Windows/system32/cmd.exe exited; CPU time 1826.875000
20:23:06 (1048): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 23396129 bytes.
Dumping objects ->
{3835451} normal block at 0x000001A29C8D7350, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x000001A29C8D72E0, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x000001A29C8D70B0, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x000001A29C8D6B70, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x000001A29C8D7200, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x000001A29E3636A0, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x000001A29E3C1DA0, 160 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) : {3835362} normal block at 0x000001A29C8A64A0, 8 bytes long.
 Data: <    &#162;   > 00 00 15 9E A2 01 00 00 
{3834641} normal block at 0x000001A29E3C1F60, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001A29C8A6CC0, 8 bytes long.
 Data: < -< &#162;   > 20 2D 3C 9E A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001A29C8B0DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A29C895AE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001A29C8B2470, 16 bytes long.
 Data: <&#168;B&#139; &#162;           > A8 42 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A29C8B2AB0, 16 bytes long.
 Data: < B&#139; &#162;           > 80 42 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A29C8ACA80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001A29C8B2420, 16 bytes long.
 Data: <XB&#139; &#162;           > 58 42 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A29C8B2650, 16 bytes long.
 Data: <0B&#139; &#162;           > 30 42 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A29C8B22E0, 16 bytes long.
 Data: < B&#139; &#162;           > 08 42 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A29C8B23D0, 16 bytes long.
 Data: <&#224;A&#139; &#162;           > E0 41 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A29C8AB530, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001A29C8B21F0, 16 bytes long.
 Data: <xZ&#137; &#162;           > 78 5A 89 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A29C8ACA20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001A29C8B28D0, 16 bytes long.
 Data: <PZ&#137; &#162;           > 50 5A 89 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A29C8B2060, 16 bytes long.
 Data: <(Z&#137; &#162;           > 28 5A 89 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A29C8B1C00, 16 bytes long.
 Data: < Z&#137; &#162;           > 00 5A 89 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A29C8B2A60, 16 bytes long.
 Data: <&#216;Y&#137; &#162;           > D8 59 89 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A29C8B1CF0, 16 bytes long.
 Data: <&#176;Y&#137; &#162;           > B0 59 89 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A29C8B2560, 16 bytes long.
 Data: < Y&#137; &#162;           > 88 59 89 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A29C8AC8A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001A29C8B2510, 16 bytes long.
 Data: <`Y&#137; &#162;           > 60 59 89 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A29C895960, 320 bytes long.
 Data: < %&#139; &#162;   &#160;&#200;  &#162;   > 10 25 8B 9C A2 01 00 00 A0 C8 8A 9C A2 01 00 00 
{268} normal block at 0x000001A29C8B2A10, 16 bytes long.
 Data: <&#192;A&#139; &#162;           > C0 41 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A29C8B2150, 16 bytes long.
 Data: < A&#139; &#162;           > 98 41 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A29C8AC120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001A29C8B2010, 16 bytes long.
 Data: <pA&#139; &#162;           > 70 41 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A29C8AC900, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001A29C8B2290, 16 bytes long.
 Data: <&#184;@&#139; &#162;           > B8 40 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A29C8B2880, 16 bytes long.
 Data: < @&#139; &#162;           > 90 40 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A29C8B2970, 16 bytes long.
 Data: <h@&#139; &#162;           > 68 40 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A29C8B2380, 16 bytes long.
 Data: <@@&#139; &#162;           > 40 40 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A29C8B1FC0, 16 bytes long.
 Data: < @&#139; &#162;           > 18 40 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A29C8B2100, 16 bytes long.
 Data: <&#240;?&#139; &#162;           > F0 3F 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A29C8B1ED0, 16 bytes long.
 Data: < &#178;  &#162;           > 20 B2 8A 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A29C8AB220, 40 bytes long.
 Data: <&#208; &#139; &#162;   &#160;66 &#162;   > D0 1E 8B 9C A2 01 00 00 A0 36 36 9E A2 01 00 00 
{254} normal block at 0x000001A29C8B21A0, 16 bytes long.
 Data: <&#208;?&#139; &#162;           > D0 3F 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A29C8B1F20, 16 bytes long.
 Data: <&#168;?&#139; &#162;           > A8 3F 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A29C8AC9C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001A29C8B2330, 16 bytes long.
 Data: < ?&#139; &#162;           > 80 3F 8B 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001A29C8B3F80, 992 bytes long.
 Data: <0#&#139; &#162;   &#192;&#201;  &#162;   > 30 23 8B 9C A2 01 00 00 C0 C9 8A 9C A2 01 00 00 
{86} normal block at 0x000001A29C8ACBA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001A29C8A6720, 16 bytes long.
 Data: < &#182;  &#162;           > 10 B6 8A 9C A2 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001A29C8AB610, 40 bytes long.
 Data: < g  &#162;   &#160;&#203;  &#162;   > 20 67 8A 9C A2 01 00 00 A0 CB 8A 9C A2 01 00 00 
{63} normal block at 0x000001A29C8A64F0, 16 bytes long.
 Data: < &#234;"&#209;&#246;           > 80 EA 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A29C8A6900, 16 bytes long.
 Data: <@&#233;"&#209;&#246;           > 40 E9 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A29C8A6270, 16 bytes long.
 Data: <&#248;W &#209;&#246;           > F8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A29C8A68B0, 16 bytes long.
 Data: <&#216;W &#209;&#246;           > D8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A29C8A6DB0, 16 bytes long.
 Data: <P  &#209;&#246;           > 50 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A29C8A6A40, 16 bytes long.
 Data: <0  &#209;&#246;           > 30 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A29C8A6450, 16 bytes long.
 Data: <&#224;  &#209;&#246;           > E0 02 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A29C8A6220, 16 bytes long.
 Data: <   &#209;&#246;           > 10 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001A29C8A61D0, 16 bytes long.
 Data: <p  &#209;&#246;           > 70 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001A29C8A6630, 16 bytes long.
 Data: < &#192; &#209;&#246;           > 18 C0 1D D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra