Task 38612298
| Name | hif2a_A02_A36_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND5364_1 |
| Workunit | 31564853 |
| Created | 16 Apr 2026, 5:24:26 UTC |
| Sent | 16 Apr 2026, 5:24:36 UTC |
| Report deadline | 21 Apr 2026, 5:24:36 UTC |
| Received | 16 Apr 2026, 16:44:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 631297 |
| Run time | 2 hours 35 min 5 sec |
| CPU time | 2 hours 29 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 24,402.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 474.40 MB |
| Peak swap size | 6.51 GB |
| Peak disk usage | 4.11 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:26:12 (22420): wrapper (7.9.26016): starting
07:26:12 (22420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A36_0.pdb
QB_A02_A36_0.xml
QB_A02_A36.inpcrd
QB_A02_A36_input.yaml
QB_A02_A36.pdb
QB_A02_A36.prmtop
QB_A02_A36_sys.xml
run.bat
run.sh
07:26:13 (22420): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:26:13 (22420): 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\1\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\1\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) : {3835150} normal block at 0x000001A7FFD4D740, 8 bytes long.
Data: < > 00 00 91 81 A7 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001A7FFD3D7D0, 1080 bytes long.
Data: < > 20 A9 00 00 CD CD CD CD 90 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A7FFD410C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:58:45 (55796): wrapper (7.9.26016): starting
10:58:45 (55796): 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\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1496} normal block at 0x0000026659CD6070, 8 bytes long.
Data: < l[f > 00 00 6C 5B 66 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000026659CD4770, 1080 bytes long.
Data: < > 84 99 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
18:04:58 (55316): wrapper (7.9.26016): starting
18:04:58 (55316): 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\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:43:47 (55316): C:/Windows/system32/cmd.exe exited; CPU time 2323.421875
18:43:47 (55316): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 36847536 bytes.
Dumping objects ->
{1585} normal block at 0x000001853FCC4E60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x000001853FCC51E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x000001853FCC4BC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1552} normal block at 0x000001853FCC5170, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1541} normal block at 0x000001853FCC5020, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1510} normal block at 0x000001853FCB1280, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1499} normal block at 0x000001853FCAD3A0, 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) : {1496} normal block at 0x000001853FCC5D30, 8 bytes long.
Data: < ? > 00 00 C5 3F 85 01 00 00
{893} normal block at 0x000001853FCB11D0, 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 0x000001853FCC5AB0, 8 bytes long.
Data: < D ? > 80 44 CC 3F 85 01 00 00
{296} normal block at 0x000001853FCAF6A0, 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 0x000001853FCC5BF0, 16 bytes long.
Data: < i ? > D8 69 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001853FCC5F60, 16 bytes long.
Data: < i ? > B0 69 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001853FCBFDB0, 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 0x000001853FCC62D0, 16 bytes long.
Data: < i ? > 88 69 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001853FCC5B50, 16 bytes long.
Data: <`i ? > 60 69 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001853FCC6550, 16 bytes long.
Data: <8i ? > 38 69 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001853FCC6410, 16 bytes long.
Data: < i ? > 10 69 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001853FCC4B50, 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 0x000001853FCC5B00, 16 bytes long.
Data: <( ? > 28 02 CB 3F 85 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001853FCBFC30, 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 0x000001853FCC5970, 16 bytes long.
Data: < ? > 00 02 CB 3F 85 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001853FCC5C90, 16 bytes long.
Data: < ? > D8 01 CB 3F 85 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001853FCC6000, 16 bytes long.
Data: < ? > B0 01 CB 3F 85 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001853FCC5A60, 16 bytes long.
Data: < ? > 88 01 CB 3F 85 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001853FCC63C0, 16 bytes long.
Data: <` ? > 60 01 CB 3F 85 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001853FCC5740, 16 bytes long.
Data: <8 ? > 38 01 CB 3F 85 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001853FCC0170, 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 0x000001853FCC5FB0, 16 bytes long.
Data: < ? > 10 01 CB 3F 85 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001853FCB0110, 320 bytes long.
Data: < _ ? p ? > B0 5F CC 3F 85 01 00 00 70 01 CC 3F 85 01 00 00
{275} normal block at 0x000001853FCC6320, 16 bytes long.
Data: < h ? > F0 68 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001853FCC5EC0, 16 bytes long.
Data: < h ? > C8 68 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001853FCBF510, 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 0x000001853FCC5880, 16 bytes long.
Data: < h ? > A0 68 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001853FCBFE70, 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 0x000001853FCC6230, 16 bytes long.
Data: < g ? > E8 67 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001853FCC65F0, 16 bytes long.
Data: < g ? > C0 67 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001853FCC6370, 16 bytes long.
Data: < g ? > 98 67 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001853FCC5830, 16 bytes long.
Data: <pg ? > 70 67 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001853FCC6500, 16 bytes long.
Data: <Hg ? > 48 67 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001853FCC64B0, 16 bytes long.
Data: < g ? > 20 67 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001853FCC65A0, 16 bytes long.
Data: < M ? > 10 4D CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001853FCC4D10, 40 bytes long.
Data: < e ? ? > A0 65 CC 3F 85 01 00 00 80 12 CB 3F 85 01 00 00
{261} normal block at 0x000001853FCC5A10, 16 bytes long.
Data: < g ? > 00 67 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001853FCC60A0, 16 bytes long.
Data: < f ? > D8 66 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001853FCBF6F0, 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 0x000001853FCC5BA0, 16 bytes long.
Data: < f ? > B0 66 CC 3F 85 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001853FCC66B0, 992 bytes long.
Data: < [ ? ? > A0 5B CC 3F 85 01 00 00 F0 F6 CB 3F 85 01 00 00
{93} normal block at 0x000001853FCC0110, 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 0x000001853FCBD2F0, 16 bytes long.
Data: <0 ? > 30 D3 CA 3F 85 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001853FCAD330, 40 bytes long.
Data: < ? ? > F0 D2 CB 3F 85 01 00 00 10 01 CC 3F 85 01 00 00
{70} normal block at 0x000001853FCBD4D0, 16 bytes long.
Data: < -\ > 80 EA 2D 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001853FCBE0B0, 16 bytes long.
Data: <@ -\ > 40 E9 2D 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001853FCBD700, 16 bytes long.
Data: < W*\ > F8 57 2A 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001853FCBD160, 16 bytes long.
Data: < W*\ > D8 57 2A 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001853FCBD7A0, 16 bytes long.
Data: <P *\ > 50 04 2A 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001853FCBD7F0, 16 bytes long.
Data: <0 *\ > 30 04 2A 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001853FCBD9D0, 16 bytes long.
Data: < *\ > E0 02 2A 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001853FCBE010, 16 bytes long.
Data: < *\ > 10 04 2A 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001853FCBDED0, 16 bytes long.
Data: <p *\ > 70 04 2A 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001853FCBD570, 16 bytes long.
Data: < (\ > 18 C0 28 5C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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