Task 38685851
| Name | test_861-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND0987_0 |
| Workunit | 31627305 |
| Created | 27 Oct 2026, 23:15:14 UTC |
| Sent | 27 Oct 2026, 23:15:19 UTC |
| Report deadline | 1 Nov 2026, 23:15:19 UTC |
| Received | 28 Oct 2026, 0:45:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 623034 |
| Run time | 21 min 36 sec |
| CPU time | 20 min 41 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 44,609.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 697.55 MB |
| Peak swap size | 9.98 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:40:24 (35824): wrapper (7.9.26016): starting
18:40:24 (35824): 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
18:40:25 (35824): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:40:25 (35824): 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\24\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\24\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) : {3835117} normal block at 0x000002213380F040, 8 bytes long.
Data: < }3! > 00 00 7D 33 21 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000022135605790, 1080 bytes long.
Data: < > 9C 8D 00 00 CD CD CD CD FC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000022133810E30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:45:15 (41976): wrapper (7.9.26016): starting
18:45:15 (41976): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1458} normal block at 0x0000013AA4C45420, 8 bytes long.
Data: < o : > 00 00 6F A6 3A 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000013AA4C46530, 1080 bytes long.
Data: <` D > 60 8F 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
19:01:30 (33912): wrapper (7.9.26016): starting
19:01:30 (33912): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1458} normal block at 0x00000217B4716000, 8 bytes long.
Data: < > 00 00 B2 B4 17 02 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x00000217B4716530, 1080 bytes long.
Data: < y H > 0C 79 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
19:39:13 (11480): wrapper (7.9.26016): starting
19:39:13 (11480): 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\24\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
19:45:06 (11480): C:/Windows/system32/cmd.exe exited; CPU time 301.546875
19:45:06 (11480): 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: 7492035 bytes.
Dumping objects ->
{1546} normal block at 0x000001B64C7E4BD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1535} normal block at 0x000001B64C7E4B60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1524} normal block at 0x000001B64C7E4930, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1513} normal block at 0x000001B64C7E4770, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1502} normal block at 0x000001B64C7E4AF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1471} normal block at 0x000001B64C7CF470, 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) : {1458} normal block at 0x000001B64C7E56F0, 8 bytes long.
Data: < zL > 00 00 7A 4C B6 01 00 00
{310} normal block at 0x000001B64C7E54C0, 8 bytes long.
Data: <0e~L > 30 65 7E 4C B6 01 00 00
{301} normal block at 0x000001B64C7D5F10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001B64C7E5CE0, 16 bytes long.
Data: <8d~L > 38 64 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B64C7E57E0, 16 bytes long.
Data: < d~L > 10 64 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B64C7E04B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001B64C7E5FB0, 16 bytes long.
Data: < c~L > E8 63 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B64C7E5790, 16 bytes long.
Data: < c~L > C0 63 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B64C7E5290, 16 bytes long.
Data: < c~L > 98 63 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B64C7E5600, 16 bytes long.
Data: <pc~L > 70 63 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B64C7E4C40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001B64C7E5BF0, 16 bytes long.
Data: < }L > C8 85 7D 4C B6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B64C7DFD90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001B64C7E55B0, 16 bytes long.
Data: < }L > A0 85 7D 4C B6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B64C7E5380, 16 bytes long.
Data: <x }L > 78 85 7D 4C B6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B64C7E5A10, 16 bytes long.
Data: <P }L > 50 85 7D 4C B6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B64C7E5560, 16 bytes long.
Data: <( }L > 28 85 7D 4C B6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B64C7E5E70, 16 bytes long.
Data: < }L > 00 85 7D 4C B6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B64C7E5470, 16 bytes long.
Data: < }L > D8 84 7D 4C B6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B64C7DFBB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001B64C7E56A0, 16 bytes long.
Data: < }L > B0 84 7D 4C B6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B64C7D84B0, 320 bytes long.
Data: < V~L }L > A0 56 7E 4C B6 01 00 00 B0 FB 7D 4C B6 01 00 00
{280} normal block at 0x000001B64C7E51A0, 16 bytes long.
Data: <Pc~L > 50 63 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B64C7E5420, 16 bytes long.
Data: <(c~L > 28 63 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B64C7DF8B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001B64C7E5D80, 16 bytes long.
Data: < c~L > 00 63 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B64C7E0270, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001B64C7E5A60, 16 bytes long.
Data: <Hb~L > 48 62 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B64C7E5650, 16 bytes long.
Data: < b~L > 20 62 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B64C7E5330, 16 bytes long.
Data: < a~L > F8 61 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B64C7E59C0, 16 bytes long.
Data: < a~L > D0 61 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B64C7E5510, 16 bytes long.
Data: < a~L > A8 61 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B64C7E5E20, 16 bytes long.
Data: < a~L > 80 61 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B64C7E5740, 16 bytes long.
Data: < G~L > 00 47 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B64C7E4700, 40 bytes long.
Data: <@W~L p |L > 40 57 7E 4C B6 01 00 00 70 F4 7C 4C B6 01 00 00
{266} normal block at 0x000001B64C7E5150, 16 bytes long.
Data: <`a~L > 60 61 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B64C7E53D0, 16 bytes long.
Data: <8a~L > 38 61 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B64C7DF7F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001B64C7E5D30, 16 bytes long.
Data: < a~L > 10 61 7E 4C B6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B64C7E6110, 992 bytes long.
Data: <0]~L }L > 30 5D 7E 4C B6 01 00 00 F0 F7 7D 4C B6 01 00 00
{98} normal block at 0x000001B64C7E0330, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001B64C7DEA60, 16 bytes long.
Data: <0 |L > 30 D4 7C 4C B6 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001B64C7CD430, 40 bytes long.
Data: <` }L 0 ~L > 60 EA 7D 4C B6 01 00 00 30 03 7E 4C B6 01 00 00
{75} normal block at 0x000001B64C7DF0F0, 16 bytes long.
Data: < $# > 80 EA 24 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001B64C7DECE0, 16 bytes long.
Data: <@ $# > 40 E9 24 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001B64C7DE7E0, 16 bytes long.
Data: < W!# > F8 57 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B64C7DF410, 16 bytes long.
Data: < W!# > D8 57 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B64C7DF000, 16 bytes long.
Data: <P !# > 50 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B64C7DEB00, 16 bytes long.
Data: <0 !# > 30 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B64C7DEC90, 16 bytes long.
Data: < !# > E0 02 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B64C7DE650, 16 bytes long.
Data: < !# > 10 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B64C7DF050, 16 bytes long.
Data: <p !# > 70 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B64C7DE600, 16 bytes long.
Data: < # > 18 C0 1F 23 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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