Task 38685572

Name test_114-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND8775_0
Workunit 31627035
Created 27 Oct 2026, 21:47:10 UTC
Sent 27 Oct 2026, 21:47:13 UTC
Report deadline 1 Nov 2026, 21:47:13 UTC
Received 27 Oct 2026, 22:31:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 22 min 4 sec
CPU time 18 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 28,388.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 763.20 MB
Peak swap size 13.05 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:10:11 (71004): wrapper (7.9.26016): starting
17:10:11 (71004): 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
17:10:12 (71004): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:10:12 (71004): 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\31\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\31\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
17:31:09 (71004): C:/Windows/system32/cmd.exe exited; CPU time 1125.734375
17:31:09 (71004): 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: 36604949 bytes.
Dumping objects ->
{3835311} normal block at 0x000002A1425DB990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000002A1425DB530, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000002A1425DB450, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x000002A1425DAF10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000002A1425DAC00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x000002A1443CD650, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000002A14442EF20, 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) : {3835222} normal block at 0x000002A1425AEB70, 8 bytes long.
 Data: <  &#179;B&#161;   > 00 00 B3 42 A1 02 00 00 
{3834575} normal block at 0x000002A14442E840, 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 0x000002A1425AECB0, 8 bytes long.
 Data: <&#176;HGD&#161;   > B0 48 47 44 A1 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002A1425A6880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A1425A77D0, 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 0x000002A1425B68A0, 16 bytes long.
 Data: <XX[B&#161;           > 58 58 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A1425B6800, 16 bytes long.
 Data: <0X[B&#161;           > 30 58 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A1425B0BF0, 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 0x000002A1425B63A0, 16 bytes long.
 Data: < X[B&#161;           > 08 58 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A1425B5F40, 16 bytes long.
 Data: <&#224;W[B&#161;           > E0 57 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A1425B6440, 16 bytes long.
 Data: <&#184;W[B&#161;           > B8 57 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A1425B6760, 16 bytes long.
 Data: < W[B&#161;           > 90 57 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A1425B4030, 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 0x000002A1425B6850, 16 bytes long.
 Data: < &#163;ZB&#161;           > 88 A3 5A 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A1425AFFF0, 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 0x000002A1425B5BD0, 16 bytes long.
 Data: <`&#163;ZB&#161;           > 60 A3 5A 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A1425B6490, 16 bytes long.
 Data: <8&#163;ZB&#161;           > 38 A3 5A 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A1425B6120, 16 bytes long.
 Data: < &#163;ZB&#161;           > 10 A3 5A 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A1425B6300, 16 bytes long.
 Data: <&#232;&#162;ZB&#161;           > E8 A2 5A 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A1425B6260, 16 bytes long.
 Data: <&#192;&#162;ZB&#161;           > C0 A2 5A 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A1425B59A0, 16 bytes long.
 Data: < &#162;ZB&#161;           > 98 A2 5A 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A1425B0B90, 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 0x000002A1425B64E0, 16 bytes long.
 Data: <p&#162;ZB&#161;           > 70 A2 5A 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A1425AA270, 320 bytes long.
 Data: <&#224;d[B&#161;     [B&#161;   > E0 64 5B 42 A1 02 00 00 90 0B 5B 42 A1 02 00 00 
{276} normal block at 0x000002A1425B6710, 16 bytes long.
 Data: <pW[B&#161;           > 70 57 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A1425B61C0, 16 bytes long.
 Data: <HW[B&#161;           > 48 57 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A1425B0110, 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 0x000002A1425B5E50, 16 bytes long.
 Data: < W[B&#161;           > 20 57 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A1425B0A70, 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 0x000002A1425B5F90, 16 bytes long.
 Data: <hV[B&#161;           > 68 56 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A1425B6210, 16 bytes long.
 Data: <@V[B&#161;           > 40 56 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A1425B67B0, 16 bytes long.
 Data: < V[B&#161;           > 18 56 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A1425B6350, 16 bytes long.
 Data: <&#240;U[B&#161;           > F0 55 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A1425B62B0, 16 bytes long.
 Data: <&#200;U[B&#161;           > C8 55 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A1425AEAD0, 16 bytes long.
 Data: <&#160;U[B&#161;           > A0 55 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A1425AE7B0, 16 bytes long.
 Data: < >[B&#161;           > 00 3E 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A1425B3E00, 40 bytes long.
 Data: <&#176;&#231;ZB&#161;   P&#214;<D&#161;   > B0 E7 5A 42 A1 02 00 00 50 D6 3C 44 A1 02 00 00 
{262} normal block at 0x000002A1425AE760, 16 bytes long.
 Data: < U[B&#161;           > 80 55 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A1425AE8F0, 16 bytes long.
 Data: <XU[B&#161;           > 58 55 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A1425B0830, 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 0x000002A1425AEE90, 16 bytes long.
 Data: <0U[B&#161;           > 30 55 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A1425B5530, 992 bytes long.
 Data: < &#238;ZB&#161;   0 [B&#161;   > 90 EE 5A 42 A1 02 00 00 30 08 5B 42 A1 02 00 00 
{94} normal block at 0x000002A1425B0CB0, 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 0x000002A1425AEA30, 16 bytes long.
 Data: < =[B&#161;           > 90 3D 5B 42 A1 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002A1425B3D90, 40 bytes long.
 Data: <0&#234;ZB&#161;   &#176; [B&#161;   > 30 EA 5A 42 A1 02 00 00 B0 0C 5B 42 A1 02 00 00 
{71} normal block at 0x000002A1425AF2A0, 16 bytes long.
 Data: < &#234;2B&#247;           > 80 EA 32 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A1425AE620, 16 bytes long.
 Data: <@&#233;2B&#247;           > 40 E9 32 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A1425AE990, 16 bytes long.
 Data: <&#248;W/B&#247;           > F8 57 2F 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A1425AE940, 16 bytes long.
 Data: <&#216;W/B&#247;           > D8 57 2F 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A1425AEB20, 16 bytes long.
 Data: <P /B&#247;           > 50 04 2F 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A1425AE6C0, 16 bytes long.
 Data: <0 /B&#247;           > 30 04 2F 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A1425AE4E0, 16 bytes long.
 Data: <&#224; /B&#247;           > E0 02 2F 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A1425AE9E0, 16 bytes long.
 Data: <  /B&#247;           > 10 04 2F 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A1425AF390, 16 bytes long.
 Data: <p /B&#247;           > 70 04 2F 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A1425AE850, 16 bytes long.
 Data: < &#192;-B&#247;           > 18 C0 2D 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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