Task 38683787
| Name | test_904-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND2920_0 |
| Workunit | 31625332 |
| Created | 27 Oct 2026, 13:19:25 UTC |
| Sent | 27 Oct 2026, 13:19:30 UTC |
| Report deadline | 1 Nov 2026, 13:19:30 UTC |
| Received | 27 Oct 2026, 14:56:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641051 |
| Run time | 20 min 50 sec |
| CPU time | 18 min 37 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 53,456.43 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 742.68 MB |
| Peak swap size | 13.03 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:10:18 (32940): wrapper (7.9.26016): starting
10:10:18 (32940): 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
10:10:19 (32940): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:10:19 (32940): 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\31\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\31\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) : {3835109} normal block at 0x0000020CEF59E3B0, 8 bytes long.
Data: < ; > 00 00 3B EF 0C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000020CF1701330, 1080 bytes long.
Data: < X > AC 94 00 00 CD CD CD CD 58 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020CEF595920, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:48:14 (9016): wrapper (7.9.26016): starting
10:48:14 (9016): 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\31\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x0000026764E84690, 8 bytes long.
Data: < dg > 00 00 CB 64 67 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000026764E85890, 1080 bytes long.
Data: < n p > 98 6E 00 00 CD CD CD CD 70 01 00 00 00 00 00 00
Object dump complete.
10:53:48 (19640): wrapper (7.9.26016): starting
10:53:48 (19640): 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\31\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
10:55:37 (19640): C:/Windows/system32/cmd.exe exited; CPU time 90.296875
10:55:37 (19640): 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: 2400583 bytes.
Dumping objects ->
{1543} normal block at 0x000001BE72333E50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1532} normal block at 0x000001BE72333A60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1521} normal block at 0x000001BE72333F30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1510} normal block at 0x000001BE72333D70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1499} normal block at 0x000001BE72333910, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1468} normal block at 0x000001BE7231EC90, 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) : {1455} normal block at 0x000001BE72334960, 8 bytes long.
Data: < $r > 00 00 24 72 BE 01 00 00
{305} normal block at 0x000001BE72334FF0, 8 bytes long.
Data: < X3r > 90 58 33 72 BE 01 00 00
{296} normal block at 0x000001BE72330820, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001BE72334AF0, 16 bytes long.
Data: < W3r > 98 57 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001BE72335270, 16 bytes long.
Data: <pW3r > 70 57 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BE7232F690, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001BE72335220, 16 bytes long.
Data: <HW3r > 48 57 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BE72334A50, 16 bytes long.
Data: < W3r > 20 57 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BE72335180, 16 bytes long.
Data: < V3r > F8 56 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BE72334910, 16 bytes long.
Data: < V3r > D0 56 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BE723339F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001BE72334870, 16 bytes long.
Data: <X 1r > 58 E0 31 72 BE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BE7232F2D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001BE72334780, 16 bytes long.
Data: <0 1r > 30 E0 31 72 BE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BE723348C0, 16 bytes long.
Data: < 1r > 08 E0 31 72 BE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BE723352C0, 16 bytes long.
Data: < 1r > E0 DF 31 72 BE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BE723351D0, 16 bytes long.
Data: < 1r > B8 DF 31 72 BE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BE72334D20, 16 bytes long.
Data: < 1r > 90 DF 31 72 BE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BE72334E60, 16 bytes long.
Data: <h 1r > 68 DF 31 72 BE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BE7232E9D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001BE723345F0, 16 bytes long.
Data: <@ 1r > 40 DF 31 72 BE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BE7231DF40, 320 bytes long.
Data: < E3r 2r > F0 45 33 72 BE 01 00 00 D0 E9 32 72 BE 01 00 00
{275} normal block at 0x000001BE723345A0, 16 bytes long.
Data: < V3r > B0 56 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BE72334820, 16 bytes long.
Data: < V3r > 88 56 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BE7232EE50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001BE72334E10, 16 bytes long.
Data: <`V3r > 60 56 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BE7232F150, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001BE72334550, 16 bytes long.
Data: < U3r > A8 55 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BE72334C80, 16 bytes long.
Data: < U3r > 80 55 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BE723350E0, 16 bytes long.
Data: <XU3r > 58 55 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BE72334FA0, 16 bytes long.
Data: <0U3r > 30 55 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BE72334500, 16 bytes long.
Data: < U3r > 08 55 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BE72335040, 16 bytes long.
Data: < T3r > E0 54 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BE72335400, 16 bytes long.
Data: <@;3r > 40 3B 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BE72333B40, 40 bytes long.
Data: < T3r 1r > 00 54 33 72 BE 01 00 00 90 EC 31 72 BE 01 00 00
{261} normal block at 0x000001BE72334B40, 16 bytes long.
Data: < T3r > C0 54 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BE72335310, 16 bytes long.
Data: < T3r > 98 54 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BE7232F7B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001BE72335090, 16 bytes long.
Data: <pT3r > 70 54 33 72 BE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001BE72335470, 992 bytes long.
Data: < P3r 2r > 90 50 33 72 BE 01 00 00 B0 F7 32 72 BE 01 00 00
{93} normal block at 0x000001BE7232EA30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001BE7232E630, 16 bytes long.
Data: < 1r > 00 C2 31 72 BE 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001BE7231C200, 40 bytes long.
Data: <0 2r 0 2r > 30 E6 32 72 BE 01 00 00 30 EA 32 72 BE 01 00 00
{70} normal block at 0x000001BE7232DCD0, 16 bytes long.
Data: < ! > 80 EA 21 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BE7232DA50, 16 bytes long.
Data: <@ ! > 40 E9 21 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BE7232DF00, 16 bytes long.
Data: < W > F8 57 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BE7232E130, 16 bytes long.
Data: < W > D8 57 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BE7232DAA0, 16 bytes long.
Data: <P > 50 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BE7232DDC0, 16 bytes long.
Data: <0 > 30 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BE7232E180, 16 bytes long.
Data: < > E0 02 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BE7232DD70, 16 bytes long.
Data: < > 10 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BE7232E0E0, 16 bytes long.
Data: <p > 70 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BE7232E7C0, 16 bytes long.
Data: < > 18 C0 1C 0B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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