Task 38648064

Name test_920-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND8970_0
Workunit 31592782
Created 23 Oct 2026, 20:29:33 UTC
Sent 23 Oct 2026, 21:40:10 UTC
Report deadline 28 Oct 2026, 21:40:10 UTC
Received 23 Oct 2026, 22:21:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629480
Run time 20 min 28 sec
CPU time 19 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,590.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.07 MB
Peak swap size 9.90 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:01:58 (24852): wrapper (7.9.26016): starting
17:01:58 (24852): 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
17:01:59 (24852): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:01:59 (24852): 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\1\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\1\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
17:21:34 (24852): C:/Windows/system32/cmd.exe exited; CPU time 1169.296875
17:21:34 (24852): 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: 25552673 bytes.
Dumping objects ->
{3835519} normal block at 0x0000018EA91B9310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000018EA91B98C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x0000018EA91B8C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835486} normal block at 0x0000018EA7524750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x0000018EA75246E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835444} normal block at 0x0000018EA91CB380, 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) : {3835431} normal block at 0x0000018EA751F060, 8 bytes long.
 Data: <  N&#167;&#142;   > 00 00 4E A7 8E 01 00 00 
{3833959} normal block at 0x0000018EA751EE80, 8 bytes long.
 Data: <&#160;Y"&#169;&#142;   > A0 59 22 A9 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018EA7520CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018EA75167E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000018EA7526150, 16 bytes long.
 Data: <&#216;eR&#167;&#142;           > D8 65 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018EA7526100, 16 bytes long.
 Data: <&#176;eR&#167;&#142;           > B0 65 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018EA75204D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000018EA7526010, 16 bytes long.
 Data: < eR&#167;&#142;           > 88 65 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018EA7525CF0, 16 bytes long.
 Data: <`eR&#167;&#142;           > 60 65 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018EA7525AC0, 16 bytes long.
 Data: <8eR&#167;&#142;           > 38 65 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018EA7525CA0, 16 bytes long.
 Data: < eR&#167;&#142;           > 10 65 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018EA7524910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000018EA7525ED0, 16 bytes long.
 Data: <&#232;&#181;P&#167;&#142;           > E8 B5 50 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018EA751FA50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000018EA75256B0, 16 bytes long.
 Data: <&#192;&#181;P&#167;&#142;           > C0 B5 50 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018EA75257F0, 16 bytes long.
 Data: < &#181;P&#167;&#142;           > 98 B5 50 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018EA7525FC0, 16 bytes long.
 Data: <p&#181;P&#167;&#142;           > 70 B5 50 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018EA75252F0, 16 bytes long.
 Data: <H&#181;P&#167;&#142;           > 48 B5 50 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018EA75257A0, 16 bytes long.
 Data: < &#181;P&#167;&#142;           > 20 B5 50 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018EA7525BB0, 16 bytes long.
 Data: <&#248;&#180;P&#167;&#142;           > F8 B4 50 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018EA751F9F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000018EA7525E80, 16 bytes long.
 Data: <&#208;&#180;P&#167;&#142;           > D0 B4 50 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018EA750B4D0, 320 bytes long.
 Data: < ^R&#167;&#142;   &#240;&#249;Q&#167;&#142;   > 80 5E 52 A7 8E 01 00 00 F0 F9 51 A7 8E 01 00 00 
{275} normal block at 0x0000018EA7525F70, 16 bytes long.
 Data: <&#240;dR&#167;&#142;           > F0 64 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018EA7525520, 16 bytes long.
 Data: <&#200;dR&#167;&#142;           > C8 64 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018EA75201D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000018EA7525750, 16 bytes long.
 Data: <&#160;dR&#167;&#142;           > A0 64 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018EA751FFF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000018EA7525980, 16 bytes long.
 Data: <&#232;cR&#167;&#142;           > E8 63 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018EA7525F20, 16 bytes long.
 Data: <&#192;cR&#167;&#142;           > C0 63 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018EA75254D0, 16 bytes long.
 Data: < cR&#167;&#142;           > 98 63 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018EA75260B0, 16 bytes long.
 Data: <pcR&#167;&#142;           > 70 63 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018EA7526060, 16 bytes long.
 Data: <HcR&#167;&#142;           > 48 63 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018EA7525480, 16 bytes long.
 Data: < cR&#167;&#142;           > 20 63 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018EA75255C0, 16 bytes long.
 Data: <&#176;KR&#167;&#142;           > B0 4B 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018EA7524BB0, 40 bytes long.
 Data: <&#192;UR&#167;&#142;    &#179; &#169;&#142;   > C0 55 52 A7 8E 01 00 00 80 B3 1C A9 8E 01 00 00 
{261} normal block at 0x0000018EA7525E30, 16 bytes long.
 Data: < cR&#167;&#142;           > 00 63 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018EA7525DE0, 16 bytes long.
 Data: <&#216;bR&#167;&#142;           > D8 62 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018EA7520290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000018EA75261F0, 16 bytes long.
 Data: <&#176;bR&#167;&#142;           > B0 62 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018EA75262B0, 992 bytes long.
 Data: <&#240;aR&#167;&#142;     R&#167;&#142;   > F0 61 52 A7 8E 01 00 00 90 02 52 A7 8E 01 00 00 
{93} normal block at 0x0000018EA7520050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000018EA751E980, 16 bytes long.
 Data: <0HR&#167;&#142;           > 30 48 52 A7 8E 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018EA7524830, 40 bytes long.
 Data: < &#233;Q&#167;&#142;   P R&#167;&#142;   > 80 E9 51 A7 8E 01 00 00 50 00 52 A7 8E 01 00 00 
{70} normal block at 0x0000018EA751EC50, 16 bytes long.
 Data: < &#234; &#160;&#247;           > 80 EA 16 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018EA751F420, 16 bytes long.
 Data: <@&#233; &#160;&#247;           > 40 E9 16 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018EA751EB10, 16 bytes long.
 Data: <&#248;W &#160;&#247;           > F8 57 13 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018EA751E890, 16 bytes long.
 Data: <&#216;W &#160;&#247;           > D8 57 13 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018EA751F290, 16 bytes long.
 Data: <P  &#160;&#247;           > 50 04 13 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018EA751EBB0, 16 bytes long.
 Data: <0  &#160;&#247;           > 30 04 13 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018EA751EB60, 16 bytes long.
 Data: <&#224;  &#160;&#247;           > E0 02 13 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018EA751F470, 16 bytes long.
 Data: <   &#160;&#247;           > 10 04 13 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018EA751EE30, 16 bytes long.
 Data: <p  &#160;&#247;           > 70 04 13 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018EA751F010, 16 bytes long.
 Data: < &#192; &#160;&#247;           > 18 C0 11 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra