Task 38657624
| Name | test_651-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND1685_0 |
| Workunit | 31601259 |
| Created | 24 Oct 2026, 11:52:28 UTC |
| Sent | 24 Oct 2026, 12:20:16 UTC |
| Report deadline | 29 Oct 2026, 12:20:16 UTC |
| Received | 24 Oct 2026, 13:23:58 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640448 |
| Run time | 21 min 38 sec |
| CPU time | 19 min 58 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 | 743.13 MB |
| Peak swap size | 12.95 GB |
| Peak disk usage | 3.98 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:56:41 (27808): wrapper (7.9.26016): starting
14:56:41 (27808): 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
14:56:42 (27808): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:56:42 (27808): 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 0x00000289547DF220, 8 bytes long.
Data: < T > 00 00 E1 54 89 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000289548BEB60, 1080 bytes long.
Data: < F > 00 46 00 00 CD CD CD CD 80 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000289547E1510, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:02:42 (23588): wrapper (7.9.26016): starting
15:02:42 (23588): 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
15:23:24 (23588): C:/Windows/system32/cmd.exe exited; CPU time 1198.765625
15:23:24 (23588): 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: 18707782 bytes.
Dumping objects ->
{1767} normal block at 0x000001EE7E4B74A0, 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 0x000001EE7E4B7430, 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 0x000001EE7E4B7740, 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 0x000001EE7E4B7580, 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 0x000001EE7E4B75F0, 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 0x000001EE7E4A03A0, 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 0x000001EE7E4B66A0, 8 bytes long.
Data: < > 00 00 0D 00 EE 01 00 00
{306} normal block at 0x000001EE7E4B6600, 8 bytes long.
Data: < nK~ > F0 6E 4B 7E EE 01 00 00
{297} normal block at 0x000001EE7E4A7160, 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 0x000001EE7E4B6330, 16 bytes long.
Data: < mK~ > F8 6D 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EE7E4B5C50, 16 bytes long.
Data: < mK~ > D0 6D 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EE7E4B1120, 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 0x000001EE7E4B6A60, 16 bytes long.
Data: < mK~ > A8 6D 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EE7E4B6650, 16 bytes long.
Data: < mK~ > 80 6D 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EE7E4B6150, 16 bytes long.
Data: <XmK~ > 58 6D 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EE7E4B67E0, 16 bytes long.
Data: <0mK~ > 30 6D 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EE7E4A9F30, 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 0x000001EE7E4B65B0, 16 bytes long.
Data: < J~ > C8 9E 4A 7E EE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EE7E4B07C0, 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 0x000001EE7E4B60B0, 16 bytes long.
Data: < J~ > A0 9E 4A 7E EE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EE7E4B6100, 16 bytes long.
Data: <x J~ > 78 9E 4A 7E EE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EE7E4B6470, 16 bytes long.
Data: <P J~ > 50 9E 4A 7E EE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EE7E4B5FC0, 16 bytes long.
Data: <( J~ > 28 9E 4A 7E EE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EE7E4B5D90, 16 bytes long.
Data: < J~ > 00 9E 4A 7E EE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EE7E4B6790, 16 bytes long.
Data: < J~ > D8 9D 4A 7E EE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EE7E4B08E0, 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 0x000001EE7E4B5C00, 16 bytes long.
Data: < J~ > B0 9D 4A 7E EE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EE7E4A9DB0, 320 bytes long.
Data: < \K~ K~ > 00 5C 4B 7E EE 01 00 00 E0 08 4B 7E EE 01 00 00
{276} normal block at 0x000001EE7E4B6510, 16 bytes long.
Data: < mK~ > 10 6D 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EE7E4B5B10, 16 bytes long.
Data: < lK~ > E8 6C 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EE7E4B0EE0, 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 0x000001EE7E4B5F70, 16 bytes long.
Data: < lK~ > C0 6C 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EE7E4B10C0, 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 0x000001EE7E4B6420, 16 bytes long.
Data: < lK~ > 08 6C 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EE7E4B5D40, 16 bytes long.
Data: < kK~ > E0 6B 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EE7E4B61A0, 16 bytes long.
Data: < kK~ > B8 6B 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EE7E4B6060, 16 bytes long.
Data: < kK~ > 90 6B 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EE7E4B62E0, 16 bytes long.
Data: <hkK~ > 68 6B 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EE7E4B5BB0, 16 bytes long.
Data: <@kK~ > 40 6B 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EE7E4B6A10, 16 bytes long.
Data: <@ J~ > 40 F6 4A 7E EE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EE7E4AF640, 40 bytes long.
Data: < jK~ J~ > 10 6A 4B 7E EE 01 00 00 A0 03 4A 7E EE 01 00 00
{262} normal block at 0x000001EE7E4B64C0, 16 bytes long.
Data: < kK~ > 20 6B 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EE7E4B5F20, 16 bytes long.
Data: < jK~ > F8 6A 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EE7E4B1480, 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 0x000001EE7E4B6560, 16 bytes long.
Data: < jK~ > D0 6A 4B 7E EE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EE7E4B6AD0, 992 bytes long.
Data: <`eK~ K~ > 60 65 4B 7E EE 01 00 00 80 14 4B 7E EE 01 00 00
{94} normal block at 0x000001EE7E4B1360, 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 0x000001EE7E4B06A0, 16 bytes long.
Data: < I~ > E0 D4 49 7E EE 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001EE7E49D4E0, 40 bytes long.
Data: < K~ ` K~ > A0 06 4B 7E EE 01 00 00 60 13 4B 7E EE 01 00 00
{71} normal block at 0x000001EE7E4AFF20, 16 bytes long.
Data: < " > 80 EA F1 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EE7E4AF840, 16 bytes long.
Data: <@ " > 40 E9 F1 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EE7E4B0240, 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 0x000001EE7E4AFBB0, 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 0x000001EE7E4AF890, 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 0x000001EE7E4AF8E0, 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 0x000001EE7E4AFA70, 16 bytes long.
Data: < " > E0 02 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EE7E4AFD40, 16 bytes long.
Data: < " > 10 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EE7E4B02E0, 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 0x000001EE7E4AFB10, 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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