Task 38674587

Name test_268-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND1668_0
Workunit 31616618
Created 26 Oct 2026, 5:44:44 UTC
Sent 26 Oct 2026, 5:44:50 UTC
Report deadline 31 Oct 2026, 5:44:50 UTC
Received 26 Oct 2026, 6:52:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649737
Run time 1 hours 4 min 58 sec
CPU time 1 hours 1 min 19 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,635.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.02 MB
Peak swap size 3.71 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:48:20 (10152): wrapper (7.9.26016): starting
18:48:20 (10152): 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
18:48:22 (10152): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:48:22 (10152): 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
19:51:59 (10152): C:/Windows/system32/cmd.exe exited; CPU time 3679.468750
19:51:59 (10152): 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: 62549739 bytes.
Dumping objects ->
{3835297} normal block at 0x000001E492FFB170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001E492FFA840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001E492FFAA00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000001E4914CC650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001E4914CC5E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000001E493044240, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001E49305C5D0, 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) : {3835208} normal block at 0x000001E4914C77C0, 8 bytes long.
 Data: <  H&#145;&#228;   > 00 00 48 91 E4 01 00 00 
{3834578} normal block at 0x000001E49305C520, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001E4914C7630, 8 bytes long.
 Data: <&#208;) &#147;&#228;   > D0 29 0D 93 E4 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E4914D0F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E4914BB530, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001E4914D2680, 16 bytes long.
 Data: <XEM&#145;&#228;           > 58 45 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E4914D2630, 16 bytes long.
 Data: <0EM&#145;&#228;           > 30 45 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E4914CDD90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001E4914D25E0, 16 bytes long.
 Data: < EM&#145;&#228;           > 08 45 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E4914D24F0, 16 bytes long.
 Data: <&#224;DM&#145;&#228;           > E0 44 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E4914D2CC0, 16 bytes long.
 Data: <&#184;DM&#145;&#228;           > B8 44 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E4914D21D0, 16 bytes long.
 Data: < DM&#145;&#228;           > 90 44 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E4914CC2D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001E4914D2450, 16 bytes long.
 Data: <X\K&#145;&#228;           > 58 5C 4B 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E4914CD9D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001E4914D2180, 16 bytes long.
 Data: <0\K&#145;&#228;           > 30 5C 4B 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E4914D24A0, 16 bytes long.
 Data: < \K&#145;&#228;           > 08 5C 4B 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E4914D2B80, 16 bytes long.
 Data: <&#224;[K&#145;&#228;           > E0 5B 4B 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E4914D29A0, 16 bytes long.
 Data: <&#184;[K&#145;&#228;           > B8 5B 4B 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E4914D2590, 16 bytes long.
 Data: < [K&#145;&#228;           > 90 5B 4B 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E4914D2130, 16 bytes long.
 Data: <h[K&#145;&#228;           > 68 5B 4B 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E4914CDC70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001E4914D2400, 16 bytes long.
 Data: <@[K&#145;&#228;           > 40 5B 4B 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E4914B5B40, 320 bytes long.
 Data: < $M&#145;&#228;   p&#220;L&#145;&#228;   > 00 24 4D 91 E4 01 00 00 70 DC 4C 91 E4 01 00 00 
{271} normal block at 0x000001E4914D23B0, 16 bytes long.
 Data: <pDM&#145;&#228;           > 70 44 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E4914D20E0, 16 bytes long.
 Data: <HDM&#145;&#228;           > 48 44 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E4914CD5B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001E4914D2220, 16 bytes long.
 Data: < DM&#145;&#228;           > 20 44 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E4914CDAF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001E4914D28B0, 16 bytes long.
 Data: <hCM&#145;&#228;           > 68 43 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E4914D2090, 16 bytes long.
 Data: <@CM&#145;&#228;           > 40 43 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E4914D2040, 16 bytes long.
 Data: < CM&#145;&#228;           > 18 43 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E4914D29F0, 16 bytes long.
 Data: <&#240;BM&#145;&#228;           > F0 42 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E4914D1FF0, 16 bytes long.
 Data: <&#200;BM&#145;&#228;           > C8 42 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E4914D1FA0, 16 bytes long.
 Data: <&#160;BM&#145;&#228;           > A0 42 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E4914D1F50, 16 bytes long.
 Data: <P&#191;L&#145;&#228;           > 50 BF 4C 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E4914CBF50, 40 bytes long.
 Data: <P M&#145;&#228;   @B &#147;&#228;   > 50 1F 4D 91 E4 01 00 00 40 42 04 93 E4 01 00 00 
{257} normal block at 0x000001E4914D2360, 16 bytes long.
 Data: < BM&#145;&#228;           > 80 42 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E4914D1F00, 16 bytes long.
 Data: <XBM&#145;&#228;           > 58 42 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E4914CE150, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001E4914D1EB0, 16 bytes long.
 Data: <0BM&#145;&#228;           > 30 42 4D 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E4914D4230, 992 bytes long.
 Data: <&#176; M&#145;&#228;   P&#225;L&#145;&#228;   > B0 1E 4D 91 E4 01 00 00 50 E1 4C 91 E4 01 00 00 
{89} normal block at 0x000001E4914CE090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001E4914C79A0, 16 bytes long.
 Data: <`&#194;L&#145;&#228;           > 60 C2 4C 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E4914CC260, 40 bytes long.
 Data: <&#160;yL&#145;&#228;    &#224;L&#145;&#228;   > A0 79 4C 91 E4 01 00 00 90 E0 4C 91 E4 01 00 00 
{66} normal block at 0x000001E4914C7FE0, 16 bytes long.
 Data: < &#234;C&#252;&#246;           > 80 EA 43 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E4914C7EA0, 16 bytes long.
 Data: <@&#233;C&#252;&#246;           > 40 E9 43 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E4914C7EF0, 16 bytes long.
 Data: <&#248;W@&#252;&#246;           > F8 57 40 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E4914C75E0, 16 bytes long.
 Data: <&#216;W@&#252;&#246;           > D8 57 40 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E4914C7590, 16 bytes long.
 Data: <P @&#252;&#246;           > 50 04 40 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E4914C74F0, 16 bytes long.
 Data: <0 @&#252;&#246;           > 30 04 40 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E4914C7F90, 16 bytes long.
 Data: <&#224; @&#252;&#246;           > E0 02 40 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E4914C8120, 16 bytes long.
 Data: <  @&#252;&#246;           > 10 04 40 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E4914C7400, 16 bytes long.
 Data: <p @&#252;&#246;           > 70 04 40 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E4914C7310, 16 bytes long.
 Data: < &#192;>&#252;&#246;           > 18 C0 3E FC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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