Task 38675598

Name	test_585-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND8742_0
Workunit	31617561
Created	26 Oct 2026, 8:45:29 UTC
Sent	26 Oct 2026, 8:45:38 UTC
Report deadline	31 Oct 2026, 8:45:38 UTC
Received	26 Oct 2026, 10:33:49 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	632067
Run time	1 hours 47 min 7 sec
CPU time	1 hours 42 min 54 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	4,333.07 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	714.52 MB
Peak swap size	8.39 GB
Peak disk usage	3.62 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:49:16 (21484): wrapper (7.9.26016): starting
03:49:16 (21484): 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
03:49:17 (21484): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:49:17 (21484): 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\0\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\0\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
05:33:15 (21484): C:/Windows/system32/cmd.exe exited; CPU time 6174.484375
05:33:15 (21484): 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: 105405297 bytes.
Dumping objects ->
{3835438} normal block at 0x0000016ACB39D610, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x0000016AC9605080, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x0000016AC9605010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835405} normal block at 0x0000016AC9605710, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835394} normal block at 0x0000016AC96056A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835363} normal block at 0x0000016ACB3ECB40, 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) : {3835350} normal block at 0x0000016AC9601440, 8 bytes long.
 Data: <  &#174;&#201;j   > 00 00 AE C9 6A 01 00 00 
{3833965} normal block at 0x0000016AC9600FE0, 8 bytes long.
 Data: <0J`&#201;j   > 30 4A 60 C9 6A 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000016AC95F6F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000016AC95F7660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000016AC9606B40, 16 bytes long.
 Data: <&#184;p`&#201;j           > B8 70 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016AC9606640, 16 bytes long.
 Data: < p`&#201;j           > 90 70 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016AC95FED90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000016AC9606BE0, 16 bytes long.
 Data: <hp`&#201;j           > 68 70 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016AC9606AA0, 16 bytes long.
 Data: <@p`&#201;j           > 40 70 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016AC9606780, 16 bytes long.
 Data: < p`&#201;j           > 18 70 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016AC9606000, 16 bytes long.
 Data: <&#240;o`&#201;j           > F0 6F 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016AC9605390, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000016AC96068C0, 16 bytes long.
 Data: <&#248;&#252;^&#201;j           > F8 FC 5E C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016AC95FE9D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000016AC9606A50, 16 bytes long.
 Data: <&#208;&#252;^&#201;j           > D0 FC 5E C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016AC9606CD0, 16 bytes long.
 Data: <&#168;&#252;^&#201;j           > A8 FC 5E C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016AC96066E0, 16 bytes long.
 Data: < &#252;^&#201;j           > 80 FC 5E C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016AC96062D0, 16 bytes long.
 Data: <X&#252;^&#201;j           > 58 FC 5E C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016AC9606190, 16 bytes long.
 Data: <0&#252;^&#201;j           > 30 FC 5E C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016AC9606A00, 16 bytes long.
 Data: < &#252;^&#201;j           > 08 FC 5E C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016AC95FF330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000016AC9606960, 16 bytes long.
 Data: <&#224;&#251;^&#201;j           > E0 FB 5E C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016AC95EFBE0, 320 bytes long.
 Data: <`i`&#201;j   0&#243;_&#201;j   > 60 69 60 C9 6A 01 00 00 30 F3 5F C9 6A 01 00 00 
{278} normal block at 0x0000016AC9605FB0, 16 bytes long.
 Data: <&#208;o`&#201;j           > D0 6F 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016AC96060A0, 16 bytes long.
 Data: <&#168;o`&#201;j           > A8 6F 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016AC95FEA30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000016AC96065F0, 16 bytes long.
 Data: < o`&#201;j           > 80 6F 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016AC95FF2D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000016AC96065A0, 16 bytes long.
 Data: <&#200;n`&#201;j           > C8 6E 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016AC9606140, 16 bytes long.
 Data: <&#160;n`&#201;j           > A0 6E 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016AC9606C80, 16 bytes long.
 Data: <xn`&#201;j           > 78 6E 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016AC9605E70, 16 bytes long.
 Data: <Pn`&#201;j           > 50 6E 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016AC9605E20, 16 bytes long.
 Data: <(n`&#201;j           > 28 6E 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016AC9606910, 16 bytes long.
 Data: < n`&#201;j           > 00 6E 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016AC96067D0, 16 bytes long.
 Data: <pT`&#201;j           > 70 54 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016AC9605470, 40 bytes long.
 Data: <&#208;g`&#201;j   @&#203;>&#203;j   > D0 67 60 C9 6A 01 00 00 40 CB 3E CB 6A 01 00 00 
{264} normal block at 0x0000016AC96060F0, 16 bytes long.
 Data: <&#224;m`&#201;j           > E0 6D 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016AC9606B90, 16 bytes long.
 Data: <&#184;m`&#201;j           > B8 6D 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016AC95FF0F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000016AC9605F60, 16 bytes long.
 Data: < m`&#201;j           > 90 6D 60 C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016AC9606D90, 992 bytes long.
 Data: <`_`&#201;j   &#240;&#240;_&#201;j   > 60 5F 60 C9 6A 01 00 00 F0 F0 5F C9 6A 01 00 00 
{96} normal block at 0x0000016AC95FF150, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000016AC9601170, 16 bytes long.
 Data: <0&#228;^&#201;j           > 30 E4 5E C9 6A 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000016AC95EE430, 40 bytes long.
 Data: <p `&#201;j   P&#241;_&#201;j   > 70 11 60 C9 6A 01 00 00 50 F1 5F C9 6A 01 00 00 
{73} normal block at 0x0000016AC9601120, 16 bytes long.
 Data: < &#234;# &#246;           > 80 EA 23 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000016AC9600B80, 16 bytes long.
 Data: <@&#233;# &#246;           > 40 E9 23 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016AC9600950, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016AC9600C20, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016AC9601080, 16 bytes long.
 Data: <P   &#246;           > 50 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016AC9600E50, 16 bytes long.
 Data: <0   &#246;           > 30 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016AC9600680, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016AC9600630, 16 bytes long.
 Data: <    &#246;           > 10 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016AC9601530, 16 bytes long.
 Data: <p   &#246;           > 70 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016AC9600CC0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 1E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>