Task 38684060

Name test_1-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND4346_0
Workunit 31625586
Created 27 Oct 2026, 14:33:46 UTC
Sent 27 Oct 2026, 14:33:52 UTC
Report deadline 1 Nov 2026, 14:33:52 UTC
Received 27 Oct 2026, 15:50:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648197
Run time 42 min 44 sec
CPU time 39 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,587.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.91 MB
Peak swap size 5.37 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:07:25 (18284): wrapper (7.9.26016): starting
16:07:25 (18284): 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
16:07:26 (18284): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:07:26 (18284): 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\10\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\10\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
16:49:07 (18284): C:/Windows/system32/cmd.exe exited; CPU time 2378.390625
16:49:07 (18284): 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: 35391637 bytes.
Dumping objects ->
{3835282} normal block at 0x0000019361B6C860, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x0000019361B6D270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001935FF24C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835249} normal block at 0x000001935FF24A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001935FF24A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835207} normal block at 0x0000019361BB9700, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000019361BCEEA0, 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) : {3835193} normal block at 0x000001935FF1ECD0, 8 bytes long.
 Data: <  &#238;_&#147;   > 00 00 EE 5F 93 01 00 00 
{3834569} normal block at 0x0000019361BCEDF0, 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 0x000001935FF1F540, 8 bytes long.
 Data: <&#208;C&#242;_&#147;   > D0 43 F2 5F 93 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001935FF1D950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001935FF166A0, 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 0x000001935FF25840, 16 bytes long.
 Data: <&#248;h&#242;_&#147;           > F8 68 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001935FF25FC0, 16 bytes long.
 Data: <&#208;h&#242;_&#147;           > D0 68 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001935FF1FE60, 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 0x000001935FF26010, 16 bytes long.
 Data: <&#168;h&#242;_&#147;           > A8 68 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001935FF258E0, 16 bytes long.
 Data: < h&#242;_&#147;           > 80 68 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001935FF25890, 16 bytes long.
 Data: <Xh&#242;_&#147;           > 58 68 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001935FF25CF0, 16 bytes long.
 Data: <0h&#242;_&#147;           > 30 68 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001935FF24F40, 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 0x000001935FF263D0, 16 bytes long.
 Data: <&#168;&#231;&#240;_&#147;           > A8 E7 F0 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001935FF1FC20, 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 0x000001935FF25CA0, 16 bytes long.
 Data: < &#231;&#240;_&#147;           > 80 E7 F0 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001935FF25C50, 16 bytes long.
 Data: <X&#231;&#240;_&#147;           > 58 E7 F0 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001935FF26330, 16 bytes long.
 Data: <0&#231;&#240;_&#147;           > 30 E7 F0 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001935FF25C00, 16 bytes long.
 Data: < &#231;&#240;_&#147;           > 08 E7 F0 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001935FF25A70, 16 bytes long.
 Data: <&#224;&#230;&#240;_&#147;           > E0 E6 F0 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001935FF257F0, 16 bytes long.
 Data: <&#184;&#230;&#240;_&#147;           > B8 E6 F0 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001935FF200A0, 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 0x000001935FF26380, 16 bytes long.
 Data: < &#230;&#240;_&#147;           > 90 E6 F0 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001935FF0E690, 320 bytes long.
 Data: < c&#242;_&#147;   &#160; &#242;_&#147;   > 80 63 F2 5F 93 01 00 00 A0 00 F2 5F 93 01 00 00 
{276} normal block at 0x000001935FF25E80, 16 bytes long.
 Data: < h&#242;_&#147;           > 10 68 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001935FF25BB0, 16 bytes long.
 Data: <&#232;g&#242;_&#147;           > E8 67 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001935FF20400, 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 0x000001935FF25980, 16 bytes long.
 Data: <&#192;g&#242;_&#147;           > C0 67 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001935FF20040, 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 0x000001935FF25B60, 16 bytes long.
 Data: < g&#242;_&#147;           > 08 67 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001935FF26060, 16 bytes long.
 Data: <&#224;f&#242;_&#147;           > E0 66 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001935FF25A20, 16 bytes long.
 Data: <&#184;f&#242;_&#147;           > B8 66 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001935FF25E30, 16 bytes long.
 Data: < f&#242;_&#147;           > 90 66 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001935FF259D0, 16 bytes long.
 Data: <hf&#242;_&#147;           > 68 66 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001935FF264C0, 16 bytes long.
 Data: <@f&#242;_&#147;           > 40 66 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001935FF25B10, 16 bytes long.
 Data: <&#240;M&#242;_&#147;           > F0 4D F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001935FF24DF0, 40 bytes long.
 Data: < [&#242;_&#147;    &#151;&#187;a&#147;   > 10 5B F2 5F 93 01 00 00 00 97 BB 61 93 01 00 00 
{262} normal block at 0x000001935FF25610, 16 bytes long.
 Data: < f&#242;_&#147;           > 20 66 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001935FF25700, 16 bytes long.
 Data: <&#248;e&#242;_&#147;           > F8 65 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001935FF1FFE0, 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 0x000001935FF25AC0, 16 bytes long.
 Data: <&#208;e&#242;_&#147;           > D0 65 F2 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001935FF265D0, 992 bytes long.
 Data: <&#192;Z&#242;_&#147;   &#224; &#241;_&#147;   > C0 5A F2 5F 93 01 00 00 E0 FF F1 5F 93 01 00 00 
{94} normal block at 0x000001935FF209A0, 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 0x000001935FF1F6D0, 16 bytes long.
 Data: < &#157;&#241;_&#147;           > 00 9D F1 5F 93 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001935FF19D00, 40 bytes long.
 Data: <&#208;&#246;&#241;_&#147;   &#160;	&#242;_&#147;   > D0 F6 F1 5F 93 01 00 00 A0 09 F2 5F 93 01 00 00 
{71} normal block at 0x000001935FF1F450, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA BD B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001935FF1EDC0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 BD B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001935FF1F4F0, 16 bytes long.
 Data: <&#248;W&#186; &#246;           > F8 57 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001935FF1ED70, 16 bytes long.
 Data: <&#216;W&#186; &#246;           > D8 57 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001935FF1ED20, 16 bytes long.
 Data: <P &#186; &#246;           > 50 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001935FF1EF00, 16 bytes long.
 Data: <0 &#186; &#246;           > 30 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001935FF1F5E0, 16 bytes long.
 Data: <&#224; &#186; &#246;           > E0 02 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001935FF1F7C0, 16 bytes long.
 Data: <  &#186; &#246;           > 10 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001935FF1EBE0, 16 bytes long.
 Data: <p &#186; &#246;           > 70 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001935FF1F1D0, 16 bytes long.
 Data: < &#192;&#184; &#246;           > 18 C0 B8 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra