Task 38679536

Name test_886-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND8701_0
Workunit 31621308
Created 26 Oct 2026, 20:54:48 UTC
Sent 26 Oct 2026, 20:54:54 UTC
Report deadline 31 Oct 2026, 20:54:54 UTC
Received 26 Oct 2026, 22:42:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606123
Run time 31 min 42 sec
CPU time 31 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.61 MB
Peak swap size 9.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:06:39 (10836): wrapper (7.9.26016): starting
00:06:39 (10836): 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
00:06:41 (10836): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:06:41 (10836): 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\24\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\24\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
00:42:10 (10836): C:/Windows/system32/cmd.exe exited; CPU time 1898.593750
00:42:10 (10836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 39473277 bytes.
Dumping objects ->
{3835255} normal block at 0x00000175A0515500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x00000175A0514C40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x00000175A0515180, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835222} normal block at 0x00000175A05150A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000175A0515110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835180} normal block at 0x00000175A22AEAE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x00000175A2207870, 180 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) : {3835166} normal block at 0x00000175A04E5980, 8 bytes long.
 Data: <  J&#160;u   > 00 00 4A A0 75 01 00 00 
{3834558} normal block at 0x00000175A2207780, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000175A04E6010, 8 bytes long.
 Data: <P&#234;\&#160;u   > 50 EA 5C A0 75 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000175A04F00E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000175A04F1160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000175A04F1C60, 16 bytes long.
 Data: <&#248;&O&#160;u           > F8 26 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000175A04F1C10, 16 bytes long.
 Data: <&#208;&O&#160;u           > D0 26 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000175A04EC250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000175A04F1850, 16 bytes long.
 Data: <&#168;&O&#160;u           > A8 26 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000175A04F2110, 16 bytes long.
 Data: <&#128;&O&#160;u           > 80 26 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000175A04F1B70, 16 bytes long.
 Data: <X&O&#160;u           > 58 26 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000175A04F1580, 16 bytes long.
 Data: <0&O&#160;u           > 30 26 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000175A04EA160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000175A04F1800, 16 bytes long.
 Data: <&#248; O&#160;u           > F8 10 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000175A04EC430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000175A04F1530, 16 bytes long.
 Data: <&#208; O&#160;u           > D0 10 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000175A04F17B0, 16 bytes long.
 Data: <&#168; O&#160;u           > A8 10 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000175A04F1B20, 16 bytes long.
 Data: <&#128; O&#160;u           > 80 10 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000175A04F14E0, 16 bytes long.
 Data: <X O&#160;u           > 58 10 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000175A04F1AD0, 16 bytes long.
 Data: <0 O&#160;u           > 30 10 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000175A04F20C0, 16 bytes long.
 Data: <  O&#160;u           > 08 10 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000175A04EBB90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000175A04F18A0, 16 bytes long.
 Data: <&#224; O&#160;u           > E0 0F 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000175A04F0FE0, 320 bytes long.
 Data: <&#160; O&#160;u   &#144;&#187;N&#160;u   > A0 18 4F A0 75 01 00 00 90 BB 4E A0 75 01 00 00 
{273} normal block at 0x00000175A04F1440, 16 bytes long.
 Data: < &O&#160;u           > 10 26 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000175A04F16C0, 16 bytes long.
 Data: <&#232;%O&#160;u           > E8 25 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000175A04EBB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000175A04F1BC0, 16 bytes long.
 Data: <&#192;%O&#160;u           > C0 25 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000175A04EC0D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000175A04F13F0, 16 bytes long.
 Data: < %O&#160;u           > 08 25 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000175A04F2070, 16 bytes long.
 Data: <&#224;$O&#160;u           > E0 24 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000175A04F1A30, 16 bytes long.
 Data: <&#184;$O&#160;u           > B8 24 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000175A04F13A0, 16 bytes long.
 Data: <&#144;$O&#160;u           > 90 24 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000175A04F1CB0, 16 bytes long.
 Data: <h$O&#160;u           > 68 24 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000175A04F1260, 16 bytes long.
 Data: <@$O&#160;u           > 40 24 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000175A04F1300, 16 bytes long.
 Data: < &#163;N&#160;u           > 20 A3 4E A0 75 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000175A04EA320, 40 bytes long.
 Data: <  O&#160;u   &#224;&#234;*&#162;u   > 00 13 4F A0 75 01 00 00 E0 EA 2A A2 75 01 00 00 
{259} normal block at 0x00000175A04F1350, 16 bytes long.
 Data: < $O&#160;u           > 20 24 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000175A04F19E0, 16 bytes long.
 Data: <&#248;#O&#160;u           > F8 23 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000175A04EC9D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000175A04F1670, 16 bytes long.
 Data: <&#208;#O&#160;u           > D0 23 4F A0 75 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000175A04F23D0, 992 bytes long.
 Data: <p O&#160;u   &#208;&#201;N&#160;u   > 70 16 4F A0 75 01 00 00 D0 C9 4E A0 75 01 00 00 
{91} normal block at 0x00000175A04EC1F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000175A04E5BB0, 16 bytes long.
 Data: <p&#164;N&#160;u           > 70 A4 4E A0 75 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000175A04EA470, 40 bytes long.
 Data: <&#176;[N&#160;u   &#240;&#193;N&#160;u   > B0 5B 4E A0 75 01 00 00 F0 C1 4E A0 75 01 00 00 
{68} normal block at 0x00000175A04E5930, 16 bytes long.
 Data: <&#128;&#234; \&#247;           > 80 EA 11 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000175A04E5D40, 16 bytes long.
 Data: <@&#233; \&#247;           > 40 E9 11 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000175A04E61A0, 16 bytes long.
 Data: <&#248;W \&#247;           > F8 57 0E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000175A04E5FC0, 16 bytes long.
 Data: <&#216;W \&#247;           > D8 57 0E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000175A04E6420, 16 bytes long.
 Data: <P  \&#247;           > 50 04 0E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000175A04E5ED0, 16 bytes long.
 Data: <0  \&#247;           > 30 04 0E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000175A04E66A0, 16 bytes long.
 Data: <&#224;  \&#247;           > E0 02 0E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000175A04E6240, 16 bytes long.
 Data: <   \&#247;           > 10 04 0E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000175A04E6150, 16 bytes long.
 Data: <p  \&#247;           > 70 04 0E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000175A04E6650, 16 bytes long.
 Data: < &#192; \&#247;           > 18 C0 0C 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra