Task 38665035
| Name | test_423-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND6988_0 |
| Workunit | 31608156 |
| Created | 25 Oct 2026, 0:32:58 UTC |
| Sent | 25 Oct 2026, 0:33:20 UTC |
| Report deadline | 30 Oct 2026, 0:33:20 UTC |
| Received | 25 Oct 2026, 9:12:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 588349 |
| Run time | 4 hours 32 min 59 sec |
| CPU time | 4 hours 20 min 53 sec |
| Validate state | Valid |
| Credit | 600,000.00 |
| Device peak FLOPS | 31,424.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 717.24 MB |
| Peak swap size | 6.94 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:53:51 (100184): wrapper (7.9.26016): starting
21:53:51 (100184): 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
21:54:14 (100184): Library/usr/bin/tar.exe exited; CPU time 0.078125
21:54:14 (100184): 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 'D:\ProgramData\BOINC\slots\13\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 'D:\ProgramData\BOINC\slots\13\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) : {3835213} normal block at 0x000001C2FC38E8C0, 8 bytes long.
Data: < > 00 00 82 FC C2 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x000001C2FE0CC6C0, 1080 bytes long.
Data: < h > C4 A8 01 00 CD CD CD CD 68 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001C2FC392EA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:32:32 (104224): wrapper (7.9.26016): starting
22:32:32 (104224): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1553} normal block at 0x0000015B61C57860, 8 bytes long.
Data: < b[ > 00 00 14 62 5B 01 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x0000015B61C58650, 1080 bytes long.
Data: <X D > 58 A3 01 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
23:46:56 (112000): wrapper (7.9.26016): starting
23:46:56 (112000): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1553} normal block at 0x00000230E2697C70, 8 bytes long.
Data: < c 0 > 00 00 63 E2 30 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x00000230E2698650, 1080 bytes long.
Data: < \ > 0C C2 01 00 CD CD CD CD 5C 01 00 00 00 00 00 00
Object dump complete.
00:43:04 (101356): wrapper (7.9.26016): starting
00:43:04 (101356): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1553} normal block at 0x0000025AD1CB8080, 8 bytes long.
Data: < Z > 00 00 0F D2 5A 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x0000025AD1CB8650, 1080 bytes long.
Data: <x @ > 78 C8 01 00 CD CD CD CD 40 01 00 00 00 00 00 00
Object dump complete.
00:55:49 (106464): wrapper (7.9.26016): starting
00:55:49 (106464): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\13\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
05:12:23 (106464): C:/Windows/system32/cmd.exe exited; CPU time 14748.859375
05:12:23 (106464): called boinc_finish(0)
0 bytes in 0 Free Blocks.
732 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: 415443237 bytes.
Dumping objects ->
{1642} normal block at 0x000001C2E0B36270, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1631} normal block at 0x000001C2E0B36200, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1620} normal block at 0x000001C2E0B363C0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1609} normal block at 0x000001C2E0B36120, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1598} normal block at 0x000001C2E0B36580, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1567} normal block at 0x000001C2E0B21CD0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1556} normal block at 0x000001C2E0B204D0, 238 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) : {1553} normal block at 0x000001C2E0B378B0, 8 bytes long.
Data: < > 00 00 AB E0 C2 01 00 00
{933} normal block at 0x000001C2E0B35D30, 238 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{311} normal block at 0x000001C2E0B36EB0, 8 bytes long.
Data: < > C0 7F B3 E0 C2 01 00 00
{302} normal block at 0x000001C2E0B1F510, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001C2E0B37220, 16 bytes long.
Data: < ~ > C8 7E B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001C2E0B371D0, 16 bytes long.
Data: < ~ > A0 7E B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001C2E0B31EE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001C2E0B37180, 16 bytes long.
Data: <x~ > 78 7E B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C2E0B37720, 16 bytes long.
Data: <P~ > 50 7E B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C2E0B377C0, 16 bytes long.
Data: <(~ > 28 7E B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C2E0B37130, 16 bytes long.
Data: < ~ > 00 7E B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C2E0B36350, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001C2E0B37310, 16 bytes long.
Data: <X > 58 11 B2 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C2E0B31E80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001C2E0B376D0, 16 bytes long.
Data: <0 > 30 11 B2 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C2E0B370E0, 16 bytes long.
Data: < > 08 11 B2 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C2E0B36E10, 16 bytes long.
Data: < > E0 10 B2 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C2E0B37040, 16 bytes long.
Data: < > B8 10 B2 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C2E0B36FF0, 16 bytes long.
Data: < > 90 10 B2 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C2E0B37900, 16 bytes long.
Data: <h > 68 10 B2 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C2E0B31E20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001C2E0B36BE0, 16 bytes long.
Data: <@ > 40 10 B2 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C2E0B21040, 320 bytes long.
Data: < k > E0 6B B3 E0 C2 01 00 00 20 1E B3 E0 C2 01 00 00
{281} normal block at 0x000001C2E0B36FA0, 16 bytes long.
Data: < } > E0 7D B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C2E0B379F0, 16 bytes long.
Data: < } > B8 7D B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C2E0B31280, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001C2E0B36F50, 16 bytes long.
Data: < } > 90 7D B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C2E0B31B80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001C2E0B372C0, 16 bytes long.
Data: < | > D8 7C B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C2E0B36D70, 16 bytes long.
Data: < | > B0 7C B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C2E0B37680, 16 bytes long.
Data: < | > 88 7C B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C2E0B37860, 16 bytes long.
Data: <`| > 60 7C B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C2E0B37590, 16 bytes long.
Data: <8| > 38 7C B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C2E0B36D20, 16 bytes long.
Data: < | > 10 7C B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C2E0B37270, 16 bytes long.
Data: < ` > B0 60 B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C2E0B360B0, 40 bytes long.
Data: <pr > 70 72 B3 E0 C2 01 00 00 D0 1C B2 E0 C2 01 00 00
{267} normal block at 0x000001C2E0B374F0, 16 bytes long.
Data: < { > F0 7B B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C2E0B36F00, 16 bytes long.
Data: < { > C8 7B B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C2E0B31820, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001C2E0B36E60, 16 bytes long.
Data: < { > A0 7B B3 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C2E0B37BA0, 992 bytes long.
Data: <`n > 60 6E B3 E0 C2 01 00 00 20 18 B3 E0 C2 01 00 00
{99} normal block at 0x000001C2E0B31CA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001C2E0B2EA70, 16 bytes long.
Data: <@ > 40 D1 B1 E0 C2 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001C2E0B1D140, 40 bytes long.
Data: <p > 70 EA B2 E0 C2 01 00 00 A0 1C B3 E0 C2 01 00 00
{76} normal block at 0x000001C2E0B2E7F0, 16 bytes long.
Data: < 5 > 80 EA 35 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001C2E0B2E7A0, 16 bytes long.
Data: <@ 5 > 40 E9 35 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001C2E0B2F0B0, 16 bytes long.
Data: < W2 > F8 57 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001C2E0B2EED0, 16 bytes long.
Data: < W2 > D8 57 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C2E0B2E390, 16 bytes long.
Data: <P 2 > 50 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C2E0B2E750, 16 bytes long.
Data: <0 2 > 30 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C2E0B2F1A0, 16 bytes long.
Data: < 2 > E0 02 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C2E0B2E570, 16 bytes long.
Data: < 2 > 10 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C2E0B2E660, 16 bytes long.
Data: <p 2 > 70 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C2E0B2EE80, 16 bytes long.
Data: < 0 > 18 C0 30 15 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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