Task 38669908
| Name | test_840-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND8755_0 |
| Workunit | 31612201 |
| Created | 25 Oct 2026, 15:54:41 UTC |
| Sent | 25 Oct 2026, 15:54:45 UTC |
| Report deadline | 30 Oct 2026, 15:54:45 UTC |
| Received | 26 Oct 2026, 23:10:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 613320 |
| Run time | 22 min 27 sec |
| CPU time | 20 min 43 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 50,491.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 749.04 MB |
| Peak swap size | 10.03 GB |
| Peak disk usage | 3.41 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:17:30 (11244): wrapper (7.9.26016): starting
17:17:30 (11244): 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
17:17:31 (11244): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:17:31 (11244): 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) : {3835410} normal block at 0x000001D57C82FCE0, 8 bytes long.
Data: < | > 00 00 EB 7C D5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001D57E6C6550, 1080 bytes long.
Data: < I > 84 49 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D57C833640, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:00:42 (13584): wrapper (7.9.26016): starting
00:00:42 (13584): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
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
00:08:26 (13584): C:/Windows/system32/cmd.exe exited; CPU time 428.859375
00:08:26 (13584): 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: 6737328 bytes.
Dumping objects ->
{1842} normal block at 0x0000016D82B195D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1831} normal block at 0x0000016D82B193A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1820} normal block at 0x0000016D82B192C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1809} normal block at 0x0000016D82B18FB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1798} normal block at 0x0000016D82B19100, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1767} normal block at 0x0000016D82AFF600, 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) : {1754} normal block at 0x0000016D82B17CD0, 8 bytes long.
Data: < m > 00 00 AD 82 6D 01 00 00
{307} normal block at 0x0000016D82B185E0, 8 bytes long.
Data: < m > 90 96 B1 82 6D 01 00 00
{298} normal block at 0x0000016D82B07260, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000016D82B18040, 16 bytes long.
Data: < m > 88 8D B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000016D82B184F0, 16 bytes long.
Data: <` m > 60 8D B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000016D82B10940, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000016D82B189F0, 16 bytes long.
Data: <8 m > 38 8D B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000016D82B18540, 16 bytes long.
Data: < m > 10 8D B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000016D82B18770, 16 bytes long.
Data: < m > E8 8C B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000016D82B18720, 16 bytes long.
Data: < m > C0 8C B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000016D82B18F40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000016D82B186D0, 16 bytes long.
Data: < m > E8 B7 AF 82 6D 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000016D82B0FF80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000016D82B18090, 16 bytes long.
Data: < m > C0 B7 AF 82 6D 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000016D82B18400, 16 bytes long.
Data: < m > 98 B7 AF 82 6D 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000016D82B17B40, 16 bytes long.
Data: <p m > 70 B7 AF 82 6D 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000016D82B188B0, 16 bytes long.
Data: <H m > 48 B7 AF 82 6D 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000016D82B17F00, 16 bytes long.
Data: < m > 20 B7 AF 82 6D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016D82B18180, 16 bytes long.
Data: < m > F8 B6 AF 82 6D 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000016D82B101C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000016D82B18130, 16 bytes long.
Data: < m > D0 B6 AF 82 6D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000016D82AFB6D0, 320 bytes long.
Data: <0 m m > 30 81 B1 82 6D 01 00 00 C0 01 B1 82 6D 01 00 00
{277} normal block at 0x0000016D82B18810, 16 bytes long.
Data: < m > A0 8C B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016D82B17D70, 16 bytes long.
Data: <x m > 78 8C B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000016D82B103A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000016D82B17EB0, 16 bytes long.
Data: <P m > 50 8C B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000016D82B10160, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000016D82B18310, 16 bytes long.
Data: < m > 98 8B B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000016D82B18680, 16 bytes long.
Data: <p m > 70 8B B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000016D82B17E60, 16 bytes long.
Data: <H m > 48 8B B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000016D82B189A0, 16 bytes long.
Data: < m > 20 8B B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016D82B17C80, 16 bytes long.
Data: < m > F8 8A B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000016D82B17AA0, 16 bytes long.
Data: < m > D0 8A B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000016D82B17E10, 16 bytes long.
Data: < m > 80 DE AF 82 6D 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000016D82AFDE80, 40 bytes long.
Data: < ~ m m > 10 7E B1 82 6D 01 00 00 00 F6 AF 82 6D 01 00 00
{263} normal block at 0x0000016D82B18590, 16 bytes long.
Data: < m > B0 8A B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000016D82B17DC0, 16 bytes long.
Data: < m > 88 8A B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000016D82B10CA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000016D82B17FA0, 16 bytes long.
Data: <` m > 60 8A B1 82 6D 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000016D82B18A60, 992 bytes long.
Data: < m m > A0 7F B1 82 6D 01 00 00 A0 0C B1 82 6D 01 00 00
{95} normal block at 0x0000016D82B10A60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000016D82B0E8D0, 16 bytes long.
Data: < m > B0 ED AF 82 6D 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000016D82AFEDB0, 40 bytes long.
Data: < m ` m > D0 E8 B0 82 6D 01 00 00 60 0A B1 82 6D 01 00 00
{72} normal block at 0x0000016D82B0EE20, 16 bytes long.
Data: < > 80 EA 81 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000016D82B0E330, 16 bytes long.
Data: <@ > 40 E9 81 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000016D82B0EB00, 16 bytes long.
Data: < W~ > F8 57 7E 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000016D82B0EC90, 16 bytes long.
Data: < W~ > D8 57 7E 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000016D82B0E560, 16 bytes long.
Data: <P ~ > 50 04 7E 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000016D82B0F230, 16 bytes long.
Data: <0 ~ > 30 04 7E 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000016D82B0F1E0, 16 bytes long.
Data: < ~ > E0 02 7E 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000016D82B0ED80, 16 bytes long.
Data: < ~ > 10 04 7E 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000016D82B0EBA0, 16 bytes long.
Data: <p ~ > 70 04 7E 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000016D82B0E790, 16 bytes long.
Data: < | > 18 C0 7C 18 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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