Task 38670071

Name	test_359-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND2870_2
Workunit	31611844
Created	25 Oct 2026, 16:23:43 UTC
Sent	25 Oct 2026, 16:23:56 UTC
Report deadline	30 Oct 2026, 16:23:56 UTC
Received	25 Oct 2026, 20:13:46 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	539539
Run time	1 hours 2 min 50 sec
CPU time	1 hours 0 min 52 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	4,056.34 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	663.12 MB
Peak swap size	5.22 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:44:43 (2380): wrapper (7.9.26016): starting
19:44:43 (2380): 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
19:44:44 (2380): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:44:44 (2380): 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) : {3835183} normal block at 0x000001F1F79D7B10, 8 bytes long.
 Data: <  :     > 00 00 3A F9 F1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001F1F9675CC0, 1080 bytes long.
 Data: <<       ,       > 3C 1A 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001F1F79E0800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:12:51 (15480): wrapper (7.9.26016): starting
20:12:51 (15480): 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
21:13:30 (15480): C:/Windows/system32/cmd.exe exited; CPU time 3586.484375
21:13:30 (15480): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 56056483 bytes.
Dumping objects ->
{1625} normal block at 0x000001B698B01A30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1614} normal block at 0x000001B698B01C60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1603} normal block at 0x000001B698B01DB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1592} normal block at 0x000001B698B01FE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1581} normal block at 0x000001B698B01F70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1550} normal block at 0x000001B698AFD230, 64 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 0x000001B698AFD190, 85 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) : {1536} normal block at 0x000001B698B02BE0, 8 bytes long.
 Data: <  @     > 00 00 40 9A B6 01 00 00 
{908} normal block at 0x000001B698AE5D80, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{298} normal block at 0x000001B698B02F00, 8 bytes long.
 Data: < 8      > D0 38 B0 98 B6 01 00 00 
{289} normal block at 0x000001B698AEAD00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001B698B02B90, 16 bytes long.
 Data: < 7              > D8 37 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B698B02640, 16 bytes long.
 Data: < 7              > B0 37 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B698AFD6C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001B698B02690, 16 bytes long.
 Data: < 7              > 88 37 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B698B02B40, 16 bytes long.
 Data: <`7              > 60 37 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B698B02AA0, 16 bytes long.
 Data: <87              > 38 37 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B698B02550, 16 bytes long.
 Data: < 7              > 10 37 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B698B018E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001B698B02FF0, 16 bytes long.
 Data: <X               > 58 D4 AF 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B698AFE2C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001B698B02730, 16 bytes long.
 Data: <0               > 30 D4 AF 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B698B02A50, 16 bytes long.
 Data: <                > 08 D4 AF 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B698B02F50, 16 bytes long.
 Data: <                > E0 D3 AF 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B698B02500, 16 bytes long.
 Data: <                > B8 D3 AF 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B698B02EB0, 16 bytes long.
 Data: <                > 90 D3 AF 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B698B02DC0, 16 bytes long.
 Data: <h               > 68 D3 AF 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B698AFD8A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001B698B02A00, 16 bytes long.
 Data: <@               > 40 D3 AF 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B698AFD340, 320 bytes long.
 Data: < *              > 00 2A B0 98 B6 01 00 00 A0 D8 AF 98 B6 01 00 00 
{268} normal block at 0x000001B698B027D0, 16 bytes long.
 Data: < 6              > F0 36 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B698B025F0, 16 bytes long.
 Data: < 6              > C8 36 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B698AFD7E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001B698B023C0, 16 bytes long.
 Data: < 6              > A0 36 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B698AFDD20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001B698B02370, 16 bytes long.
 Data: < 5              > E8 35 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B698B022D0, 16 bytes long.
 Data: < 5              > C0 35 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B698B02870, 16 bytes long.
 Data: < 5              > 98 35 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B698B02230, 16 bytes long.
 Data: <p5              > 70 35 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B698B03040, 16 bytes long.
 Data: <H5              > 48 35 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B698B02410, 16 bytes long.
 Data: < 5              > 20 35 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B698B02140, 16 bytes long.
 Data: <                > D0 1C B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B698B01CD0, 40 bytes long.
 Data: <@!      0       > 40 21 B0 98 B6 01 00 00 30 D2 AF 98 B6 01 00 00 
{254} normal block at 0x000001B698B020F0, 16 bytes long.
 Data: < 5              > 00 35 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B698B029B0, 16 bytes long.
 Data: < 4              > D8 34 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B698AFDA20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001B698B02820, 16 bytes long.
 Data: < 4              > B0 34 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001B698B034B0, 992 bytes long.
 Data: < (              > 20 28 B0 98 B6 01 00 00 20 DA AF 98 B6 01 00 00 
{86} normal block at 0x000001B698AFD9C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001B698AF7BB0, 16 bytes long.
 Data: <P               > 50 19 B0 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001B698B01950, 40 bytes long.
 Data: < {              > B0 7B AF 98 B6 01 00 00 C0 D9 AF 98 B6 01 00 00 
{63} normal block at 0x000001B698AF7AC0, 16 bytes long.
 Data: <  %             > 80 EA 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B698AF7930, 16 bytes long.
 Data: <@ %             > 40 E9 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B698AF7C50, 16 bytes long.
 Data: < W"             > F8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B698AF7660, 16 bytes long.
 Data: < W"             > D8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B698AF79D0, 16 bytes long.
 Data: <P "             > 50 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B698AF78E0, 16 bytes long.
 Data: <0 "             > 30 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B698AF83D0, 16 bytes long.
 Data: <  "             > E0 02 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B698AF8380, 16 bytes long.
 Data: <  "             > 10 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B698AF7890, 16 bytes long.
 Data: <p "             > 70 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001B698AF7D40, 16 bytes long.
 Data: <                > 18 C0 20 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>