Task 38614661
| Name | HIF2A_2_A28_A15_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND5008_0 |
| Workunit | 31567022 |
| Created | 17 Apr 2026, 13:42:33 UTC |
| Sent | 17 Apr 2026, 13:43:14 UTC |
| Report deadline | 22 Apr 2026, 13:43:14 UTC |
| Received | 17 Apr 2026, 23:01:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651883 |
| Run time | 5 hours 39 min 31 sec |
| CPU time | 4 hours 3 min 10 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 14,907.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 478.22 MB |
| Peak swap size | 18.71 GB |
| Peak disk usage | 2.87 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:48:20 (19060): wrapper (7.9.26016): starting
15:48:20 (19060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A15_0.pdb
QB_A28_A15_0.xml
QB_A28_A15.inpcrd
QB_A28_A15_input.yaml
QB_A28_A15.pdb
QB_A28_A15.prmtop
QB_A28_A15_sys.xml
run.bat
run.sh
15:48:24 (19060): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:48:24 (19060): 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\51\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\51\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) : {3835114} normal block at 0x000000000044D8C0, 8 bytes long.
Data: < ( > 00 00 28 02 00 00 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000000002794260, 1080 bytes long.
Data: < D 4 > 14 44 00 00 CD CD CD CD 34 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000000000440C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:21:08 (3324): wrapper (7.9.26016): starting
19:21:08 (3324): 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\51\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
01:00:32 (3324): C:/Windows/system32/cmd.exe exited; CPU time 14590.734375
01:00:32 (3324): 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: 95802933 bytes.
Dumping objects ->
{1551} normal block at 0x00000000004B6C40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1540} normal block at 0x00000000004B6BD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x00000000004B6B60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1518} normal block at 0x00000000004B69A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1507} normal block at 0x00000000004B6770, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1476} normal block at 0x000000000049F140, 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) : {1463} normal block at 0x00000000004B71D0, 8 bytes long.
Data: < G > 00 00 47 00 00 00 00 00
{302} normal block at 0x00000000004B7C20, 8 bytes long.
Data: < K > A0 81 4B 00 00 00 00 00
{293} normal block at 0x00000000004A1F90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000000004B7450, 16 bytes long.
Data: < K > A8 80 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000000004B7950, 16 bytes long.
Data: < K > 80 80 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000000004B06E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000000004B7270, 16 bytes long.
Data: <X K > 58 80 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000000004B7B30, 16 bytes long.
Data: <0 K > 30 80 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000000004B7220, 16 bytes long.
Data: < K > 08 80 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000000004B70E0, 16 bytes long.
Data: < K > E0 7F 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000000004B6A80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000000004B76D0, 16 bytes long.
Data: < J > D8 05 4A 00 00 00 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000000004B0980, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000000004B7BD0, 16 bytes long.
Data: < J > B0 05 4A 00 00 00 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000000004B6DC0, 16 bytes long.
Data: < J > 88 05 4A 00 00 00 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000000004B78B0, 16 bytes long.
Data: <` J > 60 05 4A 00 00 00 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000000004B7040, 16 bytes long.
Data: <8 J > 38 05 4A 00 00 00 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000000004B6FA0, 16 bytes long.
Data: < J > 10 05 4A 00 00 00 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000000004B6F50, 16 bytes long.
Data: < J > E8 04 4A 00 00 00 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000000004B0C80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000000004B7130, 16 bytes long.
Data: < J > C0 04 4A 00 00 00 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000000004A04C0, 320 bytes long.
Data: <0qK K > 30 71 4B 00 00 00 00 00 80 0C 4B 00 00 00 00 00
{272} normal block at 0x00000000004B6E60, 16 bytes long.
Data: < K > C0 7F 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000000004B7360, 16 bytes long.
Data: < K > 98 7F 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000000004B0BC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000000004B72C0, 16 bytes long.
Data: <p K > 70 7F 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000000004B0B00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000000004B7810, 16 bytes long.
Data: < ~K > B8 7E 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000000004B6E10, 16 bytes long.
Data: < ~K > 90 7E 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000000004B6FF0, 16 bytes long.
Data: <h~K > 68 7E 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000000004B7A40, 16 bytes long.
Data: <@~K > 40 7E 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000000004B7090, 16 bytes long.
Data: < ~K > 18 7E 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000000004B7B80, 16 bytes long.
Data: < }K > F0 7D 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000000004B7630, 16 bytes long.
Data: < jK > 10 6A 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000000004B6A10, 40 bytes long.
Data: <0vK @ I > 30 76 4B 00 00 00 00 00 40 F1 49 00 00 00 00 00
{258} normal block at 0x00000000004B7310, 16 bytes long.
Data: < }K > D0 7D 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000000004B7C70, 16 bytes long.
Data: < }K > A8 7D 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000000004B0C20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000000004B7180, 16 bytes long.
Data: < }K > 80 7D 4B 00 00 00 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000000004B7D80, 992 bytes long.
Data: < qK K > 80 71 4B 00 00 00 00 00 20 0C 4B 00 00 00 00 00
{90} normal block at 0x00000000004B0CE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000000004AD4B0, 16 bytes long.
Data: < I > D0 C4 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000000000049C4D0, 40 bytes long.
Data: < J K > B0 D4 4A 00 00 00 00 00 E0 0C 4B 00 00 00 00 00
{67} normal block at 0x00000000004AD140, 16 bytes long.
Data: < ' > 80 EA A1 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000000004ADA00, 16 bytes long.
Data: <@ ' > 40 E9 A1 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000000004AD9B0, 16 bytes long.
Data: < W ' > F8 57 9E 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000000004AD3C0, 16 bytes long.
Data: < W ' > D8 57 9E 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000000004AD780, 16 bytes long.
Data: <P ' > 50 04 9E 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000000004ADA50, 16 bytes long.
Data: <0 ' > 30 04 9E 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000000004ACEC0, 16 bytes long.
Data: < ' > E0 02 9E 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000000004ADB90, 16 bytes long.
Data: < ' > 10 04 9E 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000000004ADC30, 16 bytes long.
Data: <p ' > 70 04 9E 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000000004AD820, 16 bytes long.
Data: < ' > 18 C0 9C 27 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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