Task 38671596
| Name | test_144-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND4123_0 |
| Workunit | 31613793 |
| Created | 25 Oct 2026, 20:58:52 UTC |
| Sent | 25 Oct 2026, 20:58:55 UTC |
| Report deadline | 30 Oct 2026, 20:58:55 UTC |
| Received | 27 Oct 2026, 14:47:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 639329 |
| Run time | 54 min 51 sec |
| CPU time | 50 min 56 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 4,534.80 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 718.14 MB |
| Peak swap size | 9.74 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:53:44 (30172): wrapper (7.9.26016): starting
23:53:44 (30172): 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
23:53:45 (30172): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:53:45 (30172): 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 'G:\Programme\BOINC\Data\slots\25\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 'G:\Programme\BOINC\Data\slots\25\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) : {3835529} normal block at 0x000001B69BD6E1F0, 8 bytes long.
Data: < > 00 00 C3 9D B6 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001B69BD5D780, 1080 bytes long.
Data: < X > 94 03 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B69BD70A80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:08:25 (22280): wrapper (7.9.26016): starting
15:08:25 (22280): 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 "G:\Programme\BOINC\Data\slots\25\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
15:46:58 (22280): C:/Windows/system32/cmd.exe exited; CPU time 2245.109375
15:46:58 (22280): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 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: 40188680 bytes.
Dumping objects ->
{1964} normal block at 0x000001ADCB40B5E0, 64 bytes long.
Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D
{1953} normal block at 0x000001ADCB424760, 48 bytes long.
Data: <HOME=G:\Programm> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D
{1942} normal block at 0x000001ADCB424370, 48 bytes long.
Data: <TMP=G:\Programme> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 65
{1931} normal block at 0x000001ADCB424450, 48 bytes long.
Data: <TEMP=G:\Programm> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D
{1920} normal block at 0x000001ADCB424060, 48 bytes long.
Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61
{1889} normal block at 0x000001ADCB40B560, 64 bytes long.
Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D
{1878} normal block at 0x000001ADCB40EEC0, 102 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) : {1875} normal block at 0x000001ADCB425420, 8 bytes long.
Data: < > 00 00 94 CB AD 01 00 00
{1066} normal block at 0x000001ADCB40C120, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x000001ADCB424A70, 8 bytes long.
Data: < ^B > 00 5E 42 CB AD 01 00 00
{296} normal block at 0x000001ADCB415740, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001ADCB4257E0, 16 bytes long.
Data: < ]B > 08 5D 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001ADCB424FC0, 16 bytes long.
Data: < \B > E0 5C 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001ADCB41F910, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001ADCB4253D0, 16 bytes long.
Data: < \B > B8 5C 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001ADCB424F70, 16 bytes long.
Data: < \B > 90 5C 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ADCB425740, 16 bytes long.
Data: <h\B > 68 5C 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001ADCB424F20, 16 bytes long.
Data: <@\B > 40 5C 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001ADCB424220, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001ADCB424AC0, 16 bytes long.
Data: <h A > 68 86 41 CB AD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001ADCB41ED70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001ADCB425600, 16 bytes long.
Data: <@ A > 40 86 41 CB AD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001ADCB425920, 16 bytes long.
Data: < A > 18 86 41 CB AD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ADCB4256F0, 16 bytes long.
Data: < A > F0 85 41 CB AD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ADCB424D90, 16 bytes long.
Data: < A > C8 85 41 CB AD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ADCB424CF0, 16 bytes long.
Data: < A > A0 85 41 CB AD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ADCB424ED0, 16 bytes long.
Data: <x A > 78 85 41 CB AD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ADCB41F850, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001ADCB424CA0, 16 bytes long.
Data: <P A > 50 85 41 CB AD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001ADCB418550, 320 bytes long.
Data: < LB P A > A0 4C 42 CB AD 01 00 00 50 F8 41 CB AD 01 00 00
{275} normal block at 0x000001ADCB425470, 16 bytes long.
Data: < \B > 20 5C 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001ADCB4256A0, 16 bytes long.
Data: < [B > F8 5B 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ADCB41F5B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001ADCB425150, 16 bytes long.
Data: < [B > D0 5B 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001ADCB41F6D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001ADCB424E80, 16 bytes long.
Data: < [B > 18 5B 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001ADCB424BB0, 16 bytes long.
Data: < ZB > F0 5A 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001ADCB425830, 16 bytes long.
Data: < ZB > C8 5A 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ADCB425330, 16 bytes long.
Data: < ZB > A0 5A 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001ADCB4255B0, 16 bytes long.
Data: <xZB > 78 5A 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001ADCB424D40, 16 bytes long.
Data: <PZB > 50 5A 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001ADCB424DE0, 16 bytes long.
Data: < BB > 90 42 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ADCB424290, 40 bytes long.
Data: < MB ` @ > E0 4D 42 CB AD 01 00 00 60 B5 40 CB AD 01 00 00
{261} normal block at 0x000001ADCB424C00, 16 bytes long.
Data: <0ZB > 30 5A 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001ADCB425970, 16 bytes long.
Data: < ZB > 08 5A 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001ADCB41F3D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001ADCB424E30, 16 bytes long.
Data: < YB > E0 59 42 CB AD 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001ADCB4259E0, 992 bytes long.
Data: <0NB A > 30 4E 42 CB AD 01 00 00 D0 F3 41 CB AD 01 00 00
{93} normal block at 0x000001ADCB41F550, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001ADCB41E6A0, 16 bytes long.
Data: <P @ > 50 EE 40 CB AD 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001ADCB40EE50, 40 bytes long.
Data: < A P A > A0 E6 41 CB AD 01 00 00 50 F5 41 CB AD 01 00 00
{70} normal block at 0x000001ADCB41E560, 16 bytes long.
Data: < > 80 EA B6 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001ADCB41DD40, 16 bytes long.
Data: <@ > 40 E9 B6 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001ADCB41E150, 16 bytes long.
Data: < W > F8 57 B3 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001ADCB41E380, 16 bytes long.
Data: < W > D8 57 B3 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001ADCB41E2E0, 16 bytes long.
Data: <P > 50 04 B3 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001ADCB41E5B0, 16 bytes long.
Data: <0 > 30 04 B3 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001ADCB41DDE0, 16 bytes long.
Data: < > E0 02 B3 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001ADCB41DED0, 16 bytes long.
Data: < > 10 04 B3 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001ADCB41E790, 16 bytes long.
Data: <p > 70 04 B3 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001ADCB41DCA0, 16 bytes long.
Data: < > 18 C0 B1 01 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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