Task 38688360

Name test_237-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND0196_0
Workunit 31629715
Created 28 Oct 2026, 13:22:36 UTC
Sent 28 Oct 2026, 13:22:41 UTC
Report deadline 2 Nov 2026, 13:22:41 UTC
Received 28 Oct 2026, 14:58:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654638
Run time 55 min 13 sec
CPU time 49 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,725.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.86 MB
Peak swap size 5.43 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:03:56 (9072): wrapper (7.9.26016): starting
15:03:56 (9072): 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
15:03:58 (9072): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:03:58 (9072): 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
15:57:00 (9072): C:/Windows/system32/cmd.exe exited; CPU time 2945.500000
15:57:00 (9072): 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: 72897801 bytes.
Dumping objects ->
{3835437} normal block at 0x000001F8F6838B30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835426} normal block at 0x000001F8F6838C10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x000001F8F6838E40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835404} normal block at 0x000001F8F4C557A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835393} normal block at 0x000001F8F4C55570, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835362} normal block at 0x000001F8F6845F00, 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) : {3835349} normal block at 0x000001F8F4C4DA80, 8 bytes long.
 Data: <  &#247;&#244;&#248;   > 00 00 F7 F4 F8 01 00 00 
{3833967} normal block at 0x000001F8F4C4E390, 8 bytes long.
 Data: <&#240;U&#138;&#246;&#248;   > F0 55 8A F6 F8 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F8F4C51E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F8F4C3F2F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001F8F4C564B0, 16 bytes long.
 Data: <Xq&#197;&#244;&#248;           > 58 71 C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F8F4C56B40, 16 bytes long.
 Data: <0q&#197;&#244;&#248;           > 30 71 C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F8F4C50190, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001F8F4C56A00, 16 bytes long.
 Data: < q&#197;&#244;&#248;           > 08 71 C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F8F4C56460, 16 bytes long.
 Data: <&#224;p&#197;&#244;&#248;           > E0 70 C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F8F4C565A0, 16 bytes long.
 Data: <&#184;p&#197;&#244;&#248;           > B8 70 C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F8F4C56410, 16 bytes long.
 Data: < p&#197;&#244;&#248;           > 90 70 C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F8F4C55260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001F8F4C560F0, 16 bytes long.
 Data: <X&#150;&#196;&#244;&#248;           > 58 96 C4 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F8F4C4F890, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001F8F4C562D0, 16 bytes long.
 Data: <0&#150;&#196;&#244;&#248;           > 30 96 C4 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F8F4C56550, 16 bytes long.
 Data: < &#150;&#196;&#244;&#248;           > 08 96 C4 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F8F4C563C0, 16 bytes long.
 Data: <&#224;&#149;&#196;&#244;&#248;           > E0 95 C4 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F8F4C56640, 16 bytes long.
 Data: <&#184;&#149;&#196;&#244;&#248;           > B8 95 C4 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F8F4C56AA0, 16 bytes long.
 Data: < &#149;&#196;&#244;&#248;           > 90 95 C4 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F8F4C55E70, 16 bytes long.
 Data: <h&#149;&#196;&#244;&#248;           > 68 95 C4 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F8F4C50130, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001F8F4C56DC0, 16 bytes long.
 Data: <@&#149;&#196;&#244;&#248;           > 40 95 C4 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F8F4C49540, 320 bytes long.
 Data: <&#192;m&#197;&#244;&#248;   0 &#197;&#244;&#248;   > C0 6D C5 F4 F8 01 00 00 30 01 C5 F4 F8 01 00 00 
{279} normal block at 0x000001F8F4C56870, 16 bytes long.
 Data: <pp&#197;&#244;&#248;           > 70 70 C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F8F4C55FB0, 16 bytes long.
 Data: <Hp&#197;&#244;&#248;           > 48 70 C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F8F4C4FE30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001F8F4C55EC0, 16 bytes long.
 Data: < p&#197;&#244;&#248;           > 20 70 C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F8F4C4F8F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001F8F4C56780, 16 bytes long.
 Data: <ho&#197;&#244;&#248;           > 68 6F C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F8F4C56280, 16 bytes long.
 Data: <@o&#197;&#244;&#248;           > 40 6F C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F8F4C56050, 16 bytes long.
 Data: < o&#197;&#244;&#248;           > 18 6F C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F8F4C56000, 16 bytes long.
 Data: <&#240;n&#197;&#244;&#248;           > F0 6E C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F8F4C56C80, 16 bytes long.
 Data: <&#200;n&#197;&#244;&#248;           > C8 6E C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F8F4C565F0, 16 bytes long.
 Data: <&#160;n&#197;&#244;&#248;           > A0 6E C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F8F4C56820, 16 bytes long.
 Data: <@S&#197;&#244;&#248;           > 40 53 C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F8F4C55340, 40 bytes long.
 Data: < h&#197;&#244;&#248;    _&#132;&#246;&#248;   > 20 68 C5 F4 F8 01 00 00 00 5F 84 F6 F8 01 00 00 
{265} normal block at 0x000001F8F4C569B0, 16 bytes long.
 Data: < n&#197;&#244;&#248;           > 80 6E C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F8F4C56D70, 16 bytes long.
 Data: <Xn&#197;&#244;&#248;           > 58 6E C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F8F4C502B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001F8F4C560A0, 16 bytes long.
 Data: <0n&#197;&#244;&#248;           > 30 6E C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F8F4C56E30, 992 bytes long.
 Data: <&#160;`&#197;&#244;&#248;   &#176; &#197;&#244;&#248;   > A0 60 C5 F4 F8 01 00 00 B0 02 C5 F4 F8 01 00 00 
{97} normal block at 0x000001F8F4C4FDD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001F8F4C4DC60, 16 bytes long.
 Data: <&#240;X&#197;&#244;&#248;           > F0 58 C5 F4 F8 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F8F4C558F0, 40 bytes long.
 Data: <`&#220;&#196;&#244;&#248;   &#208;&#253;&#196;&#244;&#248;   > 60 DC C4 F4 F8 01 00 00 D0 FD C4 F4 F8 01 00 00 
{74} normal block at 0x000001F8F4C4E070, 16 bytes long.
 Data: < &#234; 9&#246;           > 80 EA 17 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F8F4C4DA30, 16 bytes long.
 Data: <@&#233; 9&#246;           > 40 E9 17 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F8F4C4E200, 16 bytes long.
 Data: <&#248;W 9&#246;           > F8 57 14 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F8F4C4D7B0, 16 bytes long.
 Data: <&#216;W 9&#246;           > D8 57 14 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F8F4C4DC10, 16 bytes long.
 Data: <P  9&#246;           > 50 04 14 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F8F4C4DF30, 16 bytes long.
 Data: <0  9&#246;           > 30 04 14 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F8F4C4D8A0, 16 bytes long.
 Data: <&#224;  9&#246;           > E0 02 14 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F8F4C4DEE0, 16 bytes long.
 Data: <   9&#246;           > 10 04 14 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F8F4C4D850, 16 bytes long.
 Data: <p  9&#246;           > 70 04 14 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F8F4C4DB70, 16 bytes long.
 Data: < &#192; 9&#246;           > 18 C0 12 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra