Task 38645184
| Name | shp2_A09_A08_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND2662_1 |
| Workunit | 31590076 |
| Created | 14 May 2026, 4:46:19 UTC |
| Sent | 14 May 2026, 4:46:22 UTC |
| Report deadline | 19 May 2026, 4:46:22 UTC |
| Received | 15 May 2026, 8:21:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 621768 |
| Run time | 12 hours 15 min 33 sec |
| CPU time | 5 hours 44 min 10 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,050.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 938.83 MB |
| Peak swap size | 13.28 GB |
| Peak disk usage | 3.25 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:49:10 (6292): wrapper (7.9.26016): starting
06:49:10 (6292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
06:49:13 (6292): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:49:13 (6292): 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\5\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\5\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.
00:36:34 (5740): wrapper (7.9.26016): starting
00:36:34 (5740): 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\5\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:20:00 (5740): C:/Windows/system32/cmd.exe exited; CPU time 16710.843750
10:20:00 (5740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 495839908 bytes.
Dumping objects ->
{1817} normal block at 0x000001975CE5F7C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1806} normal block at 0x000001975CE5FA60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1795} normal block at 0x000001975CE5F980, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1784} normal block at 0x000001975CE5F910, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1773} normal block at 0x000001975CE5FAD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1742} normal block at 0x000001975CE63430, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1731} normal block at 0x000001975CE4A570, 141 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) : {1728} normal block at 0x000001975CE63A10, 8 bytes long.
Data: < ^ > 00 00 90 5E 97 01 00 00
{1005} normal block at 0x000001975CE63360, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x000001975CE63920, 8 bytes long.
Data: < M \ > 20 4D E6 5C 97 01 00 00
{297} normal block at 0x000001975CE4A450, 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 0x000001975CE642D0, 16 bytes long.
Data: <(L \ > 28 4C E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001975CE64550, 16 bytes long.
Data: < L \ > 00 4C E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001975CE5E7D0, 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 0x000001975CE63C40, 16 bytes long.
Data: < K \ > D8 4B E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001975CE63DD0, 16 bytes long.
Data: < K \ > B0 4B E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001975CE63BF0, 16 bytes long.
Data: < K \ > 88 4B E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001975CE64500, 16 bytes long.
Data: <`K \ > 60 4B E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001975CE5FBB0, 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 0x000001975CE64370, 16 bytes long.
Data: < \ > B8 D9 E4 5C 97 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001975CE5E8F0, 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 0x000001975CE63790, 16 bytes long.
Data: < \ > 90 D9 E4 5C 97 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001975CE63BA0, 16 bytes long.
Data: <h \ > 68 D9 E4 5C 97 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001975CE63D30, 16 bytes long.
Data: <@ \ > 40 D9 E4 5C 97 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001975CE63FB0, 16 bytes long.
Data: < \ > 18 D9 E4 5C 97 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001975CE63B50, 16 bytes long.
Data: < \ > F0 D8 E4 5C 97 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001975CE64050, 16 bytes long.
Data: < \ > C8 D8 E4 5C 97 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001975CE5DC30, 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 0x000001975CE63D80, 16 bytes long.
Data: < \ > A0 D8 E4 5C 97 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001975CE4D8A0, 320 bytes long.
Data: < = \ 0 \ > 80 3D E6 5C 97 01 00 00 30 DC E5 5C 97 01 00 00
{276} normal block at 0x000001975CE63B00, 16 bytes long.
Data: <@K \ > 40 4B E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001975CE63AB0, 16 bytes long.
Data: < K \ > 18 4B E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001975CE5DF90, 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 0x000001975CE64460, 16 bytes long.
Data: < J \ > F0 4A E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001975CE5E050, 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 0x000001975CE64280, 16 bytes long.
Data: <8J \ > 38 4A E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001975CE63A60, 16 bytes long.
Data: < J \ > 10 4A E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001975CE63880, 16 bytes long.
Data: < I \ > E8 49 E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001975CE63830, 16 bytes long.
Data: < I \ > C0 49 E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001975CE64230, 16 bytes long.
Data: < I \ > 98 49 E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001975CE639C0, 16 bytes long.
Data: <pI \ > 70 49 E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001975CE64140, 16 bytes long.
Data: <P \ > 50 F7 E5 5C 97 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001975CE5F750, 40 bytes long.
Data: <@A \ 04 \ > 40 41 E6 5C 97 01 00 00 30 34 E6 5C 97 01 00 00
{262} normal block at 0x000001975CE641E0, 16 bytes long.
Data: <PI \ > 50 49 E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001975CE63970, 16 bytes long.
Data: <(I \ > 28 49 E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001975CE5E3B0, 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 0x000001975CE63CE0, 16 bytes long.
Data: < I \ > 00 49 E6 5C 97 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001975CE64900, 992 bytes long.
Data: < < \ \ > E0 3C E6 5C 97 01 00 00 B0 E3 E5 5C 97 01 00 00
{94} normal block at 0x000001975CE5DDB0, 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 0x000001975CE5BDF0, 16 bytes long.
Data: < \ > 20 F5 E5 5C 97 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001975CE5F520, 40 bytes long.
Data: < \ \ > F0 BD E5 5C 97 01 00 00 B0 DD E5 5C 97 01 00 00
{71} normal block at 0x000001975CE5BC10, 16 bytes long.
Data: < > 80 EA 9F AE F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001975CE5BD50, 16 bytes long.
Data: <@ > 40 E9 9F AE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001975CE5BC60, 16 bytes long.
Data: < W > F8 57 9C AE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001975CE5BB70, 16 bytes long.
Data: < W > D8 57 9C AE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001975CE5B800, 16 bytes long.
Data: <P > 50 04 9C AE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001975CE5BE40, 16 bytes long.
Data: <0 > 30 04 9C AE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001975CE5B9E0, 16 bytes long.
Data: < > E0 02 9C AE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001975CE5C160, 16 bytes long.
Data: < > 10 04 9C AE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001975CE5C110, 16 bytes long.
Data: <p > 70 04 9C AE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001975CE5C250, 16 bytes long.
Data: < > 18 C0 9A AE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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