Task 38677831

Name test_753-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND9396_0
Workunit 31619686
Created 26 Oct 2026, 15:33:38 UTC
Sent 26 Oct 2026, 15:33:39 UTC
Report deadline 31 Oct 2026, 15:33:39 UTC
Received 26 Oct 2026, 16:15:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638094
Run time 22 min 3 sec
CPU time 21 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 41,014.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.11 MB
Peak swap size 12.99 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
02:53:17 (20604): wrapper (7.9.26016): starting
02:53:17 (20604): 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
02:53:18 (20604): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:53:18 (20604): 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\34\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\34\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
03:14:31 (20604): C:/Windows/system32/cmd.exe exited; CPU time 1264.562500
03:14:31 (20604): 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: 23451271 bytes.
Dumping objects ->
{3835652} normal block at 0x00000218D29CD3F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x00000218D29CC900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835630} normal block at 0x00000218D0D447C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835619} normal block at 0x00000218D0D446E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835608} normal block at 0x00000218D0D44910, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835577} normal block at 0x00000218D2A1B750, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x00000218D2A2E710, 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) : {3835563} normal block at 0x00000218D0D3F100, 8 bytes long.
 Data: <  &#208;&#208;    > 00 00 D0 D0 18 02 00 00 
{3834735} normal block at 0x00000218D2A2EB30, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x00000218D0D3ED90, 8 bytes long.
 Data: <&#224;@&#212;&#208;    > E0 40 D4 D0 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000218D0D40D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000218D0D36650, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000218D0D45DE0, 16 bytes long.
 Data: < h&#212;&#208;            > 08 68 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000218D0D46420, 16 bytes long.
 Data: <&#224;g&#212;&#208;            > E0 67 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000218D0D3D400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000218D0D463D0, 16 bytes long.
 Data: <&#184;g&#212;&#208;            > B8 67 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000218D0D45520, 16 bytes long.
 Data: < g&#212;&#208;            > 90 67 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000218D0D45BB0, 16 bytes long.
 Data: <hg&#212;&#208;            > 68 67 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000218D0D46380, 16 bytes long.
 Data: <@g&#212;&#208;            > 40 67 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000218D0D44750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000218D0D45CF0, 16 bytes long.
 Data: <&#184;S&#212;&#208;            > B8 53 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000218D0D3E120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000218D0D46330, 16 bytes long.
 Data: < S&#212;&#208;            > 90 53 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000218D0D45CA0, 16 bytes long.
 Data: <hS&#212;&#208;            > 68 53 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000218D0D45D90, 16 bytes long.
 Data: <@S&#212;&#208;            > 40 53 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000218D0D462E0, 16 bytes long.
 Data: < S&#212;&#208;            > 18 53 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000218D0D460B0, 16 bytes long.
 Data: <&#240;R&#212;&#208;            > F0 52 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000218D0D46290, 16 bytes long.
 Data: <&#200;R&#212;&#208;            > C8 52 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000218D0D3DA60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000218D0D45610, 16 bytes long.
 Data: <&#160;R&#212;&#208;            > A0 52 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000218D0D452A0, 320 bytes long.
 Data: < V&#212;&#208;    `&#218;&#211;&#208;    > 10 56 D4 D0 18 02 00 00 60 DA D3 D0 18 02 00 00 
{281} normal block at 0x00000218D0D45B10, 16 bytes long.
 Data: < g&#212;&#208;            > 20 67 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000218D0D45B60, 16 bytes long.
 Data: <&#248;f&#212;&#208;            > F8 66 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000218D0D3D460, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000218D0D455C0, 16 bytes long.
 Data: <&#208;f&#212;&#208;            > D0 66 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000218D0D3E0C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000218D0D46060, 16 bytes long.
 Data: < f&#212;&#208;            > 18 66 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000218D0D46010, 16 bytes long.
 Data: <&#240;e&#212;&#208;            > F0 65 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000218D0D45C00, 16 bytes long.
 Data: <&#200;e&#212;&#208;            > C8 65 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000218D0D46470, 16 bytes long.
 Data: <&#160;e&#212;&#208;            > A0 65 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000218D0D46240, 16 bytes long.
 Data: <xe&#212;&#208;            > 78 65 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000218D0D459D0, 16 bytes long.
 Data: <Pe&#212;&#208;            > 50 65 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000218D0D45660, 16 bytes long.
 Data: <&#208;J&#212;&#208;            > D0 4A D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000218D0D44AD0, 40 bytes long.
 Data: <`V&#212;&#208;    P&#183;&#161;&#210;    > 60 56 D4 D0 18 02 00 00 50 B7 A1 D2 18 02 00 00 
{267} normal block at 0x00000218D0D45E30, 16 bytes long.
 Data: <0e&#212;&#208;            > 30 65 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000218D0D461F0, 16 bytes long.
 Data: < e&#212;&#208;            > 08 65 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000218D0D3D7C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000218D0D45ED0, 16 bytes long.
 Data: <&#224;d&#212;&#208;            > E0 64 D4 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000218D0D464E0, 992 bytes long.
 Data: <&#208;^&#212;&#208;    &#192;&#215;&#211;&#208;    > D0 5E D4 D0 18 02 00 00 C0 D7 D3 D0 18 02 00 00 
{99} normal block at 0x00000218D0D3D220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000218D0D3F0B0, 16 bytes long.
 Data: < &#230;&#210;&#208;            > 20 E6 D2 D0 18 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000218D0D2E620, 40 bytes long.
 Data: <&#176;&#240;&#211;&#208;     &#210;&#211;&#208;    > B0 F0 D3 D0 18 02 00 00 20 D2 D3 D0 18 02 00 00 
{76} normal block at 0x00000218D0D3F970, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 13 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000218D0D3EF70, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 13 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000218D0D3F650, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000218D0D3ECA0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000218D0D3F920, 16 bytes long.
 Data: <P   &#247;           > 50 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000218D0D3F290, 16 bytes long.
 Data: <0   &#247;           > 30 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000218D0D3F8D0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000218D0D3ED40, 16 bytes long.
 Data: <    &#247;           > 10 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000218D0D3EBB0, 16 bytes long.
 Data: <p   &#247;           > 70 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000218D0D3F240, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 0E 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra