Task 38660645
| Name | test_1022-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND3901_0 |
| Workunit | 31604132 |
| Created | 24 Oct 2026, 14:30:25 UTC |
| Sent | 24 Oct 2026, 14:36:44 UTC |
| Report deadline | 29 Oct 2026, 14:36:44 UTC |
| Received | 24 Oct 2026, 15:15:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640448 |
| Run time | 23 min 34 sec |
| CPU time | 22 min 11 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 22,590.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 749.07 MB |
| Peak swap size | 12.96 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:41:03 (26372): wrapper (7.9.26016): starting
16:41:03 (26372): 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
16:41:04 (26372): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:41:04 (26372): 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) : {3835334} normal block at 0x0000021C0099ED50, 8 bytes long.
Data: < > 00 00 93 00 1C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000021C02743B90, 1080 bytes long.
Data: <h: > 68 3A 00 00 CD CD CD CD 88 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021C009A1220, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:50:38 (25344): wrapper (7.9.26016): starting
16:50:38 (25344): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1679} normal block at 0x0000022679FA4B50, 8 bytes long.
Data: < {& > 00 00 B1 7B 26 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000022679FA6060, 1080 bytes long.
Data: < P > D4 02 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
17:07:10 (9304): wrapper (7.9.26016): starting
17:07:10 (9304): 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
17:14:33 (9304): C:/Windows/system32/cmd.exe exited; CPU time 426.468750
17:14:33 (9304): 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: 6595934 bytes.
Dumping objects ->
{1767} normal block at 0x0000027C4EED6D40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1756} normal block at 0x0000027C4EED7280, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1745} normal block at 0x0000027C4EED6CD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1734} normal block at 0x0000027C4EEBE700, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1723} normal block at 0x0000027C4EEC3B70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1692} normal block at 0x0000027C4EEBF4B0, 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) : {1679} normal block at 0x0000027C4EED5640, 8 bytes long.
Data: < DO| > 00 00 44 4F 7C 02 00 00
{306} normal block at 0x0000027C4EED55F0, 8 bytes long.
Data: <`` N| > 60 60 ED 4E 7C 02 00 00
{297} normal block at 0x0000027C4EEC6D90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000027C4EED55A0, 16 bytes long.
Data: <h_ N| > 68 5F ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000027C4EED5690, 16 bytes long.
Data: <@_ N| > 40 5F ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000027C4EECFDD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000027C4EED54B0, 16 bytes long.
Data: < _ N| > 18 5F ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027C4EED4E20, 16 bytes long.
Data: < ^ N| > F0 5E ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027C4EED5320, 16 bytes long.
Data: < ^ N| > C8 5E ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027C4EED4DD0, 16 bytes long.
Data: < ^ N| > A0 5E ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027C4EEC3BE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000027C4EED4D30, 16 bytes long.
Data: < N| > 98 E7 EC 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000027C4EED0070, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000027C4EED5550, 16 bytes long.
Data: <p N| > 70 E7 EC 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027C4EED4AB0, 16 bytes long.
Data: <H N| > 48 E7 EC 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027C4EED5460, 16 bytes long.
Data: < N| > 20 E7 EC 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027C4EED4CE0, 16 bytes long.
Data: < N| > F8 E6 EC 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027C4EED4D80, 16 bytes long.
Data: < N| > D0 E6 EC 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027C4EED5500, 16 bytes long.
Data: < N| > A8 E6 EC 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027C4EECFD70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000027C4EED4BF0, 16 bytes long.
Data: < N| > 80 E6 EC 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000027C4EECE680, 320 bytes long.
Data: < K N| p N| > F0 4B ED 4E 7C 02 00 00 70 FD EC 4E 7C 02 00 00
{276} normal block at 0x0000027C4EED5230, 16 bytes long.
Data: < ^ N| > 80 5E ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027C4EED4BA0, 16 bytes long.
Data: <X^ N| > 58 5E ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027C4EECFB30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000027C4EED5730, 16 bytes long.
Data: <0^ N| > 30 5E ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027C4EED0370, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000027C4EED49C0, 16 bytes long.
Data: <x] N| > 78 5D ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027C4EED4C90, 16 bytes long.
Data: <P] N| > 50 5D ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027C4EED5410, 16 bytes long.
Data: <(] N| > 28 5D ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027C4EED5050, 16 bytes long.
Data: < ] N| > 00 5D ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027C4EED53C0, 16 bytes long.
Data: < \ N| > D8 5C ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027C4EED5370, 16 bytes long.
Data: < \ N| > B0 5C ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027C4EED4970, 16 bytes long.
Data: < N| > 90 E6 EB 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027C4EEBE690, 40 bytes long.
Data: <pI N| N| > 70 49 ED 4E 7C 02 00 00 B0 F4 EB 4E 7C 02 00 00
{262} normal block at 0x0000027C4EED4B50, 16 bytes long.
Data: < \ N| > 90 5C ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027C4EED5000, 16 bytes long.
Data: <h\ N| > 68 5C ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027C4EECFF50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000027C4EED48D0, 16 bytes long.
Data: <@\ N| > 40 5C ED 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000027C4EED5C40, 992 bytes long.
Data: < H N| P N| > D0 48 ED 4E 7C 02 00 00 50 FF EC 4E 7C 02 00 00
{94} normal block at 0x0000027C4EED0490, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000027C4EECEB70, 16 bytes long.
Data: <P N| > 50 DE EB 4E 7C 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000027C4EEBDE50, 40 bytes long.
Data: <p N| N| > 70 EB EC 4E 7C 02 00 00 90 04 ED 4E 7C 02 00 00
{71} normal block at 0x0000027C4EECF430, 16 bytes long.
Data: < " > 80 EA F1 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000027C4EECF890, 16 bytes long.
Data: <@ " > 40 E9 F1 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027C4EECEFD0, 16 bytes long.
Data: < W " > F8 57 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027C4EECF390, 16 bytes long.
Data: < W " > D8 57 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027C4EECF0C0, 16 bytes long.
Data: <P " > 50 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027C4EECEE40, 16 bytes long.
Data: <0 " > 30 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027C4EECEF30, 16 bytes long.
Data: < " > E0 02 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027C4EECEBC0, 16 bytes long.
Data: < " > 10 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027C4EECF340, 16 bytes long.
Data: <p " > 70 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027C4EECF200, 16 bytes long.
Data: < " > 18 C0 EC 22 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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