Task 38660253

Name	test_441-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND0908_0
Workunit	31603773
Created	24 Oct 2026, 13:52:31 UTC
Sent	24 Oct 2026, 14:02:10 UTC
Report deadline	29 Oct 2026, 14:02:10 UTC
Received	24 Oct 2026, 15:18:26 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	646090
Run time	35 min 46 sec
CPU time	31 min 53 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	20,847.14 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	696.99 MB
Peak swap size	6.90 GB
Peak disk usage	3.02 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:42:13 (9096): wrapper (7.9.26016): starting
07:42:13 (9096): 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
07:42:14 (9096): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:42:14 (9096): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835123} normal block at 0x000001A07BADEE60, 8 bytes long.
 Data: <   {    > 00 00 E8 7B A0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x000001A07D765940, 1080 bytes long.
 Data: <                > 94 95 00 00 CD CD CD CD CC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001A07BAE18B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:59:57 (34052): wrapper (7.9.26016): starting
07:59:57 (34052): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
08:18:00 (34052): C:/Windows/system32/cmd.exe exited; CPU time 988.406250
08:18:00 (34052): 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: 21408896 bytes.
Dumping objects ->
{1550} normal block at 0x000001C1ABB05230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1539} normal block at 0x000001C1ABB051C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1528} normal block at 0x000001C1ABB050E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1517} normal block at 0x000001C1ABB04EB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1506} normal block at 0x000001C1ABB04D60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1475} normal block at 0x000001C1ABAF0AE0, 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) : {1462} normal block at 0x000001C1ABB069F0, 8 bytes long.
 Data: <        > 00 00 AC AB C1 01 00 00 
{312} normal block at 0x000001C1ABB07300, 8 bytes long.
 Data: <@|      > 40 7C B0 AB C1 01 00 00 
{303} normal block at 0x000001C1ABAF7830, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001C1ABB06F40, 16 bytes long.
 Data: <H{              > 48 7B B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C1ABB06950, 16 bytes long.
 Data: < {              > 20 7B B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C1ABB01080, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001C1ABB06A90, 16 bytes long.
 Data: < z              > F8 7A B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C1ABB073F0, 16 bytes long.
 Data: < z              > D0 7A B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C1ABB06B30, 16 bytes long.
 Data: < z              > A8 7A B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C1ABB07490, 16 bytes long.
 Data: < z              > 80 7A B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C1ABB05000, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001C1ABB077B0, 16 bytes long.
 Data: <                > D8 FE AE AB C1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C1ABB00A20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001C1ABB07080, 16 bytes long.
 Data: <                > B0 FE AE AB C1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C1ABB07170, 16 bytes long.
 Data: <                > 88 FE AE AB C1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C1ABB06A40, 16 bytes long.
 Data: <`               > 60 FE AE AB C1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C1ABB06DB0, 16 bytes long.
 Data: <8               > 38 FE AE AB C1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C1ABB06900, 16 bytes long.
 Data: <                > 10 FE AE AB C1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C1ABB076C0, 16 bytes long.
 Data: <                > E8 FD AE AB C1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C1ABB012C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001C1ABB06EF0, 16 bytes long.
 Data: <                > C0 FD AE AB C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C1ABAEFDC0, 320 bytes long.
 Data: < n              > F0 6E B0 AB C1 01 00 00 C0 12 B0 AB C1 01 00 00 
{282} normal block at 0x000001C1ABB068B0, 16 bytes long.
 Data: <`z              > 60 7A B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C1ABB06D10, 16 bytes long.
 Data: <8z              > 38 7A B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C1ABB00900, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001C1ABB07670, 16 bytes long.
 Data: < z              > 10 7A B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C1ABB00D80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001C1ABB06E50, 16 bytes long.
 Data: <Xy              > 58 79 B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C1ABB075D0, 16 bytes long.
 Data: <0y              > 30 79 B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C1ABB07530, 16 bytes long.
 Data: < y              > 08 79 B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C1ABB074E0, 16 bytes long.
 Data: < x              > E0 78 B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C1ABB07440, 16 bytes long.
 Data: < x              > B8 78 B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C1ABB069A0, 16 bytes long.
 Data: < x              > 90 78 B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C1ABB06EA0, 16 bytes long.
 Data: < O              > 90 4F B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C1ABB04F90, 40 bytes long.
 Data: < n              > A0 6E B0 AB C1 01 00 00 E0 0A AF AB C1 01 00 00 
{268} normal block at 0x000001C1ABB07580, 16 bytes long.
 Data: <px              > 70 78 B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C1ABB06C20, 16 bytes long.
 Data: <Hx              > 48 78 B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C1ABB00A80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001C1ABB06E00, 16 bytes long.
 Data: < x              > 20 78 B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C1ABB07820, 992 bytes long.
 Data: < n              > 00 6E B0 AB C1 01 00 00 80 0A B0 AB C1 01 00 00 
{100} normal block at 0x000001C1ABB00AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001C1ABAFEE10, 16 bytes long.
 Data: < L              > 80 4C B0 AB C1 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001C1ABB04C80, 40 bytes long.
 Data: <                > 10 EE AF AB C1 01 00 00 E0 0A B0 AB C1 01 00 00 
{77} normal block at 0x000001C1ABAFE5F0, 16 bytes long.
 Data: <                > 80 EA BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001C1ABAFECD0, 16 bytes long.
 Data: <@               > 40 E9 BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001C1ABAFE780, 16 bytes long.
 Data: < W              > F8 57 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C1ABAFE870, 16 bytes long.
 Data: < W              > D8 57 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C1ABAFE280, 16 bytes long.
 Data: <P               > 50 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C1ABAFEB40, 16 bytes long.
 Data: <0               > 30 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C1ABAFED70, 16 bytes long.
 Data: <                > E0 02 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C1ABAFEFA0, 16 bytes long.
 Data: <                > 10 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C1ABAFEA50, 16 bytes long.
 Data: <p               > 70 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C1ABAFE550, 16 bytes long.
 Data: <                > 18 C0 B5 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>