Task 38686366

Name test_22-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND2898_0
Workunit 31627800
Created 28 Oct 2026, 2:09:00 UTC
Sent 28 Oct 2026, 2:09:05 UTC
Report deadline 2 Nov 2026, 2:09:05 UTC
Received 28 Oct 2026, 5:30:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 hours 37 min 1 sec
CPU time 1 hours 26 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,490.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.21 MB
Peak swap size 12.95 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:54:39 (7596): wrapper (7.9.26016): starting
23:54:39 (7596): 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
23:54:44 (7596): Library/usr/bin/tar.exe exited; CPU time 0.062500
23:54:44 (7596): 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\BOINC2\slots\6\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\BOINC2\slots\6\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
01:29:59 (7596): C:/Windows/system32/cmd.exe exited; CPU time 5190.687500
01:29:59 (7596): 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: 115431969 bytes.
Dumping objects ->
{3835347} normal block at 0x0000023B1D8E2980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x0000023B1D8E2BB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x0000023B1D8E2130, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x0000023B1BCBBBE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000023B1BCBBB70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x0000023B1D90BF80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000023B1D96D7E0, 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) : {3835258} normal block at 0x0000023B1BCB6D70, 8 bytes long.
 Data: <  a ;   > 00 00 61 1D 3B 02 00 00 
{3834590} normal block at 0x0000023B1D96DEC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000023B1BCB6D20, 8 bytes long.
 Data: <&#176; &#142; ;   > B0 11 8E 1D 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000023B1BCC0720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023B1BCA5DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000023B1BCC23E0, 16 bytes long.
 Data: <&#216;=&#204; ;           > D8 3D CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023B1BCC2340, 16 bytes long.
 Data: <&#176;=&#204; ;           > B0 3D CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023B1BCBCFD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000023B1BCC1940, 16 bytes long.
 Data: < =&#204; ;           > 88 3D CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023B1BCC1EE0, 16 bytes long.
 Data: <`=&#204; ;           > 60 3D CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023B1BCC1DF0, 16 bytes long.
 Data: <8=&#204; ;           > 38 3D CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023B1BCC2390, 16 bytes long.
 Data: < =&#204; ;           > 10 3D CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023B1BCBB9B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000023B1BCC2480, 16 bytes long.
 Data: <8]&#202; ;           > 38 5D CA 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023B1BCBDBD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000023B1BCC22A0, 16 bytes long.
 Data: < ]&#202; ;           > 10 5D CA 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023B1BCC2250, 16 bytes long.
 Data: <&#232;\&#202; ;           > E8 5C CA 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023B1BCC1990, 16 bytes long.
 Data: <&#192;\&#202; ;           > C0 5C CA 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023B1BCC2160, 16 bytes long.
 Data: < \&#202; ;           > 98 5C CA 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023B1BCC1FD0, 16 bytes long.
 Data: <p\&#202; ;           > 70 5C CA 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023B1BCC1760, 16 bytes long.
 Data: <H\&#202; ;           > 48 5C CA 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023B1BCBDC90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000023B1BCC2430, 16 bytes long.
 Data: < \&#202; ;           > 20 5C CA 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023B1BCA5C20, 320 bytes long.
 Data: <0$&#204; ;    &#220;&#203; ;   > 30 24 CC 1B 3B 02 00 00 90 DC CB 1B 3B 02 00 00 
{270} normal block at 0x0000023B1BCC1CB0, 16 bytes long.
 Data: <&#240;<&#204; ;           > F0 3C CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023B1BCC1580, 16 bytes long.
 Data: <&#200;<&#204; ;           > C8 3C CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023B1BCBCF70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000023B1BCC1620, 16 bytes long.
 Data: <&#160;<&#204; ;           > A0 3C CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023B1BCBDB70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000023B1BCC1DA0, 16 bytes long.
 Data: <&#232;;&#204; ;           > E8 3B CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023B1BCC1AD0, 16 bytes long.
 Data: <&#192;;&#204; ;           > C0 3B CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023B1BCC1710, 16 bytes long.
 Data: < ;&#204; ;           > 98 3B CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023B1BCC1F30, 16 bytes long.
 Data: <p;&#204; ;           > 70 3B CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023B1BCC21B0, 16 bytes long.
 Data: <H;&#204; ;           > 48 3B CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023B1BCC20C0, 16 bytes long.
 Data: < ;&#204; ;           > 20 3B CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023B1BCC18F0, 16 bytes long.
 Data: < &#190;&#203; ;           > 10 BE CB 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023B1BCBBE10, 40 bytes long.
 Data: <&#240; &#204; ;    &#191;  ;   > F0 18 CC 1B 3B 02 00 00 80 BF 90 1D 3B 02 00 00 
{256} normal block at 0x0000023B1BCC22F0, 16 bytes long.
 Data: < ;&#204; ;           > 00 3B CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023B1BCC18A0, 16 bytes long.
 Data: <&#216;:&#204; ;           > D8 3A CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023B1BCBD870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000023B1BCC2070, 16 bytes long.
 Data: <&#176;:&#204; ;           > B0 3A CC 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000023B1BCC3AB0, 992 bytes long.
 Data: <p &#204; ;   p&#216;&#203; ;   > 70 20 CC 1B 3B 02 00 00 70 D8 CB 1B 3B 02 00 00 
{88} normal block at 0x0000023B1BCBD930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000023B1BCB7360, 16 bytes long.
 Data: < &#190;&#203; ;           > 80 BE CB 1B 3B 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000023B1BCBBE80, 40 bytes long.
 Data: <`s&#203; ;   0&#217;&#203; ;   > 60 73 CB 1B 3B 02 00 00 30 D9 CB 1B 3B 02 00 00 
{65} normal block at 0x0000023B1BCB6B90, 16 bytes long.
 Data: < &#234;F &#247;           > 80 EA 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023B1BCB6A00, 16 bytes long.
 Data: <@&#233;F &#247;           > 40 E9 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023B1BCB6A50, 16 bytes long.
 Data: <&#248;WC &#247;           > F8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023B1BCB6AA0, 16 bytes long.
 Data: <&#216;WC &#247;           > D8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023B1BCB7310, 16 bytes long.
 Data: <P C &#247;           > 50 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023B1BCB6C30, 16 bytes long.
 Data: <0 C &#247;           > 30 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023B1BCB72C0, 16 bytes long.
 Data: <&#224; C &#247;           > E0 02 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023B1BCB6C80, 16 bytes long.
 Data: <  C &#247;           > 10 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023B1BCB6CD0, 16 bytes long.
 Data: <p C &#247;           > 70 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023B1BCB7270, 16 bytes long.
 Data: < &#192;A &#247;           > 18 C0 41 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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