Task 38638890
| Name | shp2_A26_A23_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND9549_0 |
| Workunit | 31586581 |
| Created | 30 Apr 2026, 12:02:22 UTC |
| Sent | 30 Apr 2026, 12:02:31 UTC |
| Report deadline | 5 May 2026, 12:02:31 UTC |
| Received | 6 May 2026, 17:51:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609709 |
| Run time | 18 hours 59 min 39 sec |
| CPU time | 18 hours 30 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,754.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 947.73 MB |
| Peak swap size | 13.36 GB |
| Peak disk usage | 4.11 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:28:16 (51008): wrapper (7.9.26016): starting
21:28:16 (51008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
21:28:25 (51008): Library/usr/bin/tar.exe exited; CPU time 0.062500
21:28:25 (51008): 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 'D:\BOINC\Data\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 'D:\BOINC\Data\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) : {3835165} normal block at 0x0000019D2718C170, 8 bytes long.
Data: < u' > 00 00 75 27 9D 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833980} normal block at 0x0000019D28FA9A40, 1080 bytes long.
Data: < > E4 D6 00 00 CD CD CD CD B4 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x0000019D271816B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
03:05:40 (57280): wrapper (7.9.26016): starting
03:05:40 (57280): 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 "D:\BOINC\Data\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
04:42:11 (57280): C:/Windows/system32/cmd.exe exited; CPU time 5414.328125
04:42:11 (57280): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 129905963 bytes.
Dumping objects ->
{1580} normal block at 0x000001C1388498C0, 48 bytes long.
Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{1569} normal block at 0x000001C13884CBB0, 32 bytes long.
Data: <HOME=D:\BOINC\Da> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{1558} normal block at 0x000001C13884C670, 32 bytes long.
Data: <TMP=D:\BOINC\Dat> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 74
{1547} normal block at 0x000001C13884C3D0, 32 bytes long.
Data: <TEMP=D:\BOINC\Da> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{1536} normal block at 0x000001C13884C130, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1505} normal block at 0x000001C138849930, 48 bytes long.
Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{1494} normal block at 0x000001C13884FE70, 140 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) : {1491} normal block at 0x000001C138850510, 8 bytes long.
Data: < 8 > 00 00 D3 38 C1 01 00 00
{891} normal block at 0x000001C13884B790, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x000001C138850010, 8 bytes long.
Data: < 8 > 10 B3 84 38 C1 01 00 00
{298} normal block at 0x000001C1388396C0, 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 0x000001C138850F10, 16 bytes long.
Data: <X 8 > 58 AD 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C1388504C0, 16 bytes long.
Data: <0 8 > 30 AD 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C13884C310, 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 0x000001C138850E20, 16 bytes long.
Data: < 8 > 08 AD 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C138850420, 16 bytes long.
Data: < 8 > E0 AC 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C138850DD0, 16 bytes long.
Data: < 8 > B8 AC 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C138850D80, 16 bytes long.
Data: < 8 > 90 AC 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C138849E00, 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 0x000001C138850D30, 16 bytes long.
Data: < 8 > C8 BB 83 38 C1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C13884CA30, 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 0x000001C138850E70, 16 bytes long.
Data: < 8 > A0 BB 83 38 C1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C138850380, 16 bytes long.
Data: <x 8 > 78 BB 83 38 C1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C138850BA0, 16 bytes long.
Data: <P 8 > 50 BB 83 38 C1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C138850B50, 16 bytes long.
Data: <( 8 > 28 BB 83 38 C1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C138850A10, 16 bytes long.
Data: < 8 > 00 BB 83 38 C1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C138850240, 16 bytes long.
Data: < 8 > D8 BA 83 38 C1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C13884C970, 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 0x000001C138850CE0, 16 bytes long.
Data: < 8 > B0 BA 83 38 C1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C13883BAB0, 320 bytes long.
Data: < 8 p 8 > E0 0C 85 38 C1 01 00 00 70 C9 84 38 C1 01 00 00
{277} normal block at 0x000001C138850600, 16 bytes long.
Data: <p 8 > 70 AC 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C138850560, 16 bytes long.
Data: <H 8 > 48 AC 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C13884C910, 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 0x000001C138850C90, 16 bytes long.
Data: < 8 > 20 AC 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C13884CB50, 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 0x000001C1388509C0, 16 bytes long.
Data: <h 8 > 68 AB 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C138850970, 16 bytes long.
Data: <@ 8 > 40 AB 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C138850B00, 16 bytes long.
Data: < 8 > 18 AB 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C138850920, 16 bytes long.
Data: < 8 > F0 AA 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C1388508D0, 16 bytes long.
Data: < 8 > C8 AA 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C1388501F0, 16 bytes long.
Data: < 8 > A0 AA 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C138850C40, 16 bytes long.
Data: < 8 > 90 9D 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C138849D90, 40 bytes long.
Data: <@ 8 0 8 > 40 0C 85 38 C1 01 00 00 30 99 84 38 C1 01 00 00
{263} normal block at 0x000001C138850880, 16 bytes long.
Data: < 8 > 80 AA 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C138850330, 16 bytes long.
Data: <X 8 > 58 AA 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C13884C6D0, 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 0x000001C1388502E0, 16 bytes long.
Data: <0 8 > 30 AA 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C13884AA30, 992 bytes long.
Data: < 8 8 > E0 02 85 38 C1 01 00 00 D0 C6 84 38 C1 01 00 00
{95} normal block at 0x000001C13884C610, 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 0x000001C13883C920, 16 bytes long.
Data: <@ 8 > 40 9C 84 38 C1 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001C138849C40, 40 bytes long.
Data: < 8 8 > 20 C9 83 38 C1 01 00 00 10 C6 84 38 C1 01 00 00
{72} normal block at 0x000001C13883C830, 16 bytes long.
Data: < > 80 EA C0 BE F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C13883C6A0, 16 bytes long.
Data: <@ > 40 E9 C0 BE F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C13883C5B0, 16 bytes long.
Data: < W > F8 57 BD BE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C13883C0B0, 16 bytes long.
Data: < W > D8 57 BD BE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C13883C970, 16 bytes long.
Data: <P > 50 04 BD BE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C13883CD80, 16 bytes long.
Data: <0 > 30 04 BD BE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C13883C7E0, 16 bytes long.
Data: < > E0 02 BD BE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C13883C880, 16 bytes long.
Data: < > 10 04 BD BE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C13883C790, 16 bytes long.
Data: <p > 70 04 BD BE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C13883CD30, 16 bytes long.
Data: < > 18 C0 BB BE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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