Task 38656717

Name test_339-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND1202_0
Workunit 31600423
Created 24 Oct 2026, 10:56:02 UTC
Sent 24 Oct 2026, 10:59:41 UTC
Report deadline 29 Oct 2026, 10:59:41 UTC
Received 24 Oct 2026, 12:20:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653812
Run time 27 min 44 sec
CPU time 27 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,195.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 770.67 MB
Peak swap size 8.43 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:51:51 (21640): wrapper (7.9.26016): starting
12:51:51 (21640): 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
12:51:58 (21640): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:51:58 (21640): 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\26\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\26\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
13:19:57 (21640): C:/Windows/system32/cmd.exe exited; CPU time 1657.234375
13:19:57 (21640): 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: 35809571 bytes.
Dumping objects ->
{3835519} normal block at 0x000001F9ECBEAE30, 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 0x000001F9EAF25710, 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 0x000001F9EAF25780, 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 0x000001F9EAF25630, 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 0x000001F9EAF255C0, 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 0x000001F9ECBD6830, 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 0x000001F9EAF1B670, 8 bytes long.
 Data: <  &#237;&#234;&#249;   > 00 00 ED EA F9 01 00 00 
{3833969} normal block at 0x000001F9EAF1A950, 8 bytes long.
 Data: <&#224;&#234; &#234;&#249;   > E0 EA FF EA F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001F9EAF221B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F9EAF16730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001F9EAF26AE0, 16 bytes long.
 Data: <ho&#242;&#234;&#249;           > 68 6F F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F9EAF26A90, 16 bytes long.
 Data: <@o&#242;&#234;&#249;           > 40 6F F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F9EAF1F500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001F9EAF264A0, 16 bytes long.
 Data: < o&#242;&#234;&#249;           > 18 6F F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F9EAF25FF0, 16 bytes long.
 Data: <&#240;n&#242;&#234;&#249;           > F0 6E F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F9EAF268B0, 16 bytes long.
 Data: <&#200;n&#242;&#234;&#249;           > C8 6E F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F9EAF26720, 16 bytes long.
 Data: <&#160;n&#242;&#234;&#249;           > A0 6E F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F9EAF25940, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001F9EAF26310, 16 bytes long.
 Data: <x&#150;&#241;&#234;&#249;           > 78 96 F1 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F9EAF1EBA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001F9EAF262C0, 16 bytes long.
 Data: <P&#150;&#241;&#234;&#249;           > 50 96 F1 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F9EAF267C0, 16 bytes long.
 Data: <(&#150;&#241;&#234;&#249;           > 28 96 F1 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F9EAF26A40, 16 bytes long.
 Data: < &#150;&#241;&#234;&#249;           > 00 96 F1 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F9EAF26950, 16 bytes long.
 Data: <&#216;&#149;&#241;&#234;&#249;           > D8 95 F1 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F9EAF26270, 16 bytes long.
 Data: <&#176;&#149;&#241;&#234;&#249;           > B0 95 F1 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F9EAF264F0, 16 bytes long.
 Data: < &#149;&#241;&#234;&#249;           > 88 95 F1 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F9EAF1E900, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001F9EAF25CD0, 16 bytes long.
 Data: <`&#149;&#241;&#234;&#249;           > 60 95 F1 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F9EAF19560, 320 bytes long.
 Data: <&#208;\&#242;&#234;&#249;    &#233;&#241;&#234;&#249;   > D0 5C F2 EA F9 01 00 00 00 E9 F1 EA F9 01 00 00 
{280} normal block at 0x000001F9EAF26770, 16 bytes long.
 Data: < n&#242;&#234;&#249;           > 80 6E F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F9EAF25DC0, 16 bytes long.
 Data: <Xn&#242;&#234;&#249;           > 58 6E F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F9EAF1E9C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001F9EAF261D0, 16 bytes long.
 Data: <0n&#242;&#234;&#249;           > 30 6E F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F9EAF1E7E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001F9EAF26450, 16 bytes long.
 Data: <xm&#242;&#234;&#249;           > 78 6D F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F9EAF25D20, 16 bytes long.
 Data: <Pm&#242;&#234;&#249;           > 50 6D F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F9EAF26900, 16 bytes long.
 Data: <(m&#242;&#234;&#249;           > 28 6D F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F9EAF25E10, 16 bytes long.
 Data: < m&#242;&#234;&#249;           > 00 6D F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F9EAF26680, 16 bytes long.
 Data: <&#216;l&#242;&#234;&#249;           > D8 6C F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F9EAF26180, 16 bytes long.
 Data: <&#176;l&#242;&#234;&#249;           > B0 6C F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F9EAF26810, 16 bytes long.
 Data: <&#208;X&#242;&#234;&#249;           > D0 58 F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F9EAF258D0, 40 bytes long.
 Data: < h&#242;&#234;&#249;   0h &#236;&#249;   > 10 68 F2 EA F9 01 00 00 30 68 BD EC F9 01 00 00 
{266} normal block at 0x000001F9EAF26130, 16 bytes long.
 Data: < l&#242;&#234;&#249;           > 90 6C F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F9EAF25F50, 16 bytes long.
 Data: <hl&#242;&#234;&#249;           > 68 6C F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F9EAF1E8A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001F9EAF269A0, 16 bytes long.
 Data: <@l&#242;&#234;&#249;           > 40 6C F2 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F9EAF26C40, 992 bytes long.
 Data: <&#160;i&#242;&#234;&#249;   &#160;&#232;&#241;&#234;&#249;   > A0 69 F2 EA F9 01 00 00 A0 E8 F1 EA F9 01 00 00 
{98} normal block at 0x000001F9EAF1ECC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001F9EAF1A900, 16 bytes long.
 Data: <`&#216;&#240;&#234;&#249;           > 60 D8 F0 EA F9 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001F9EAF0D860, 40 bytes long.
 Data: < &#169;&#241;&#234;&#249;   &#192;&#236;&#241;&#234;&#249;   > 00 A9 F1 EA F9 01 00 00 C0 EC F1 EA F9 01 00 00 
{75} normal block at 0x000001F9EAF1A8B0, 16 bytes long.
 Data: < &#234;n&#179;&#246;           > 80 EA 6E B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001F9EAF1B3F0, 16 bytes long.
 Data: <@&#233;n&#179;&#246;           > 40 E9 6E B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F9EAF1AFE0, 16 bytes long.
 Data: <&#248;Wk&#179;&#246;           > F8 57 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F9EAF1AF90, 16 bytes long.
 Data: <&#216;Wk&#179;&#246;           > D8 57 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F9EAF1AEF0, 16 bytes long.
 Data: <P k&#179;&#246;           > 50 04 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F9EAF1A860, 16 bytes long.
 Data: <0 k&#179;&#246;           > 30 04 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F9EAF1AEA0, 16 bytes long.
 Data: <&#224; k&#179;&#246;           > E0 02 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F9EAF1ADB0, 16 bytes long.
 Data: <  k&#179;&#246;           > 10 04 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F9EAF1AD10, 16 bytes long.
 Data: <p k&#179;&#246;           > 70 04 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F9EAF1B440, 16 bytes long.
 Data: < &#192;i&#179;&#246;           > 18 C0 69 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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