Task 38688218
| Name | test_698-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND2961_0 |
| Workunit | 31629579 |
| Created | 28 Oct 2026, 12:27:53 UTC |
| Sent | 28 Oct 2026, 12:27:57 UTC |
| Report deadline | 2 Nov 2026, 12:27:57 UTC |
| Received | 28 Oct 2026, 19:11:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625441 |
| Run time | 45 min |
| CPU time | 40 min 58 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 5,156.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 688.94 MB |
| Peak swap size | 5.21 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:38:10 (23916): wrapper (7.9.26016): starting
07:38:10 (23916): 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
07:38:12 (23916): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:38:13 (23916): 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) : {3835161} normal block at 0x000001E44BBA0130, 8 bytes long.
Data: < L > 00 00 13 4C E4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001E44D874550, 1080 bytes long.
Data: < X $ > A0 58 00 00 CD CD CD CD 24 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E44BB907A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:15:04 (2436): wrapper (7.9.26016): starting
11:15:04 (2436): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000001E541277D10, 8 bytes long.
Data: < oA > 00 00 6F 41 E5 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001E541277F10, 1080 bytes long.
Data: < @ L > 84 40 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
11:21:10 (19616): wrapper (7.9.26016): starting
11:21:10 (19616): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x0000022EBCA65FE0, 8 bytes long.
Data: < . > 00 00 F6 BC 2E 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000022EBCA66BE0, 1080 bytes long.
Data: < 4 d > 80 34 00 00 CD CD CD CD 64 01 00 00 00 00 00 00
Object dump complete.
13:05:21 (10912): wrapper (7.9.26016): starting
13:05:21 (10912): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000001C3488B5DF0, 8 bytes long.
Data: < 0J > 00 00 30 4A C3 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001C3488B6C20, 1080 bytes long.
Data: < d > DC 1A 00 00 CD CD CD CD 64 01 00 00 00 00 00 00
Object dump complete.
13:50:17 (20448): wrapper (7.9.26016): starting
13:50:17 (20448): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x00000217898F8640, 8 bytes long.
Data: < > 00 00 86 89 17 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000217898F86B0, 1080 bytes long.
Data: < > > E4 3E 00 00 CD CD CD CD B4 00 00 00 00 00 00 00
Object dump complete.
14:05:00 (6948): wrapper (7.9.26016): starting
14:05:00 (6948): 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
14:11:39 (6948): C:/Windows/system32/cmd.exe exited; CPU time 357.062500
14:11:39 (6948): 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: 7172440 bytes.
Dumping objects ->
{1596} normal block at 0x000001FEC47871E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1585} normal block at 0x000001FEC4787100, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x000001FEC4786DF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1563} normal block at 0x000001FEC4787090, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1552} normal block at 0x000001FEC4786FB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1521} normal block at 0x000001FEC476E960, 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) : {1508} normal block at 0x000001FEC47881E0, 8 bytes long.
Data: < > 00 00 D8 C4 FE 01 00 00
{304} normal block at 0x000001FEC47885A0, 8 bytes long.
Data: < x > 90 88 78 C4 FE 01 00 00
{295} normal block at 0x000001FEC47763E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001FEC4787CE0, 16 bytes long.
Data: < wx > 88 77 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FEC4787BA0, 16 bytes long.
Data: <`wx > 60 77 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FEC477F5C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001FEC4788780, 16 bytes long.
Data: <8wx > 38 77 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FEC4788730, 16 bytes long.
Data: < wx > 10 77 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FEC4788820, 16 bytes long.
Data: < vx > E8 76 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FEC47887D0, 16 bytes long.
Data: < vx > C0 76 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FEC4787170, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001FEC4787BF0, 16 bytes long.
Data: < v > A8 F5 76 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FEC477EDE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001FEC4788690, 16 bytes long.
Data: < v > 80 F5 76 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FEC4788550, 16 bytes long.
Data: <X v > 58 F5 76 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FEC4788280, 16 bytes long.
Data: <0 v > 30 F5 76 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FEC4788640, 16 bytes long.
Data: < v > 08 F5 76 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FEC4787DD0, 16 bytes long.
Data: < v > E0 F4 76 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FEC4787C90, 16 bytes long.
Data: < v > B8 F4 76 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FEC477FB00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001FEC47879C0, 16 bytes long.
Data: < v > 90 F4 76 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FEC476F490, 320 bytes long.
Data: < yx w > C0 79 78 C4 FE 01 00 00 00 FB 77 C4 FE 01 00 00
{274} normal block at 0x000001FEC4788410, 16 bytes long.
Data: < vx > A0 76 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FEC4788000, 16 bytes long.
Data: <xvx > 78 76 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FEC477F620, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001FEC4787EC0, 16 bytes long.
Data: <Pvx > 50 76 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FEC477F920, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001FEC4787970, 16 bytes long.
Data: < ux > 98 75 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FEC47886E0, 16 bytes long.
Data: <pux > 70 75 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FEC4787C40, 16 bytes long.
Data: <Hux > 48 75 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FEC4787D30, 16 bytes long.
Data: < ux > 20 75 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FEC47804A0, 16 bytes long.
Data: < tx > F8 74 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FEC4780310, 16 bytes long.
Data: < tx > D0 74 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FEC47802C0, 16 bytes long.
Data: < px > 20 70 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FEC4787020, 40 bytes long.
Data: < x ` v > C0 02 78 C4 FE 01 00 00 60 E9 76 C4 FE 01 00 00
{260} normal block at 0x000001FEC4780270, 16 bytes long.
Data: < tx > B0 74 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FEC4780180, 16 bytes long.
Data: < tx > 88 74 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FEC477F860, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001FEC4780950, 16 bytes long.
Data: <`tx > 60 74 78 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FEC4787460, 992 bytes long.
Data: <P x ` w > 50 09 78 C4 FE 01 00 00 60 F8 77 C4 FE 01 00 00
{92} normal block at 0x000001FEC477F140, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001FEC4780B80, 16 bytes long.
Data: <` v > 60 C4 76 C4 FE 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001FEC476C460, 40 bytes long.
Data: < x @ w > 80 0B 78 C4 FE 01 00 00 40 F1 77 C4 FE 01 00 00
{69} normal block at 0x000001FEC47809A0, 16 bytes long.
Data: < Y > 80 EA 59 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FEC47801D0, 16 bytes long.
Data: <@ Y > 40 E9 59 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FEC47808B0, 16 bytes long.
Data: < WV > F8 57 56 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FEC47805E0, 16 bytes long.
Data: < WV > D8 57 56 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FEC4780400, 16 bytes long.
Data: <P V > 50 04 56 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FEC477FCD0, 16 bytes long.
Data: <0 V > 30 04 56 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FEC4780590, 16 bytes long.
Data: < V > E0 02 56 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FEC47803B0, 16 bytes long.
Data: < V > 10 04 56 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FEC4780220, 16 bytes long.
Data: <p V > 70 04 56 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FEC4780040, 16 bytes long.
Data: < T > 18 C0 54 81 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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