Task 38614342
| Name | HIF2A_2_A01_A11_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND4764_0 |
| Workunit | 31566707 |
| Created | 17 Apr 2026, 13:34:05 UTC |
| Sent | 17 Apr 2026, 13:34:08 UTC |
| Report deadline | 22 Apr 2026, 13:34:08 UTC |
| Received | 17 Apr 2026, 19:53:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625832 |
| Run time | 5 hours 6 min 55 sec |
| CPU time | 4 hours 38 min 2 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,076.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 441.13 MB |
| Peak swap size | 4.92 GB |
| Peak disk usage | 2.87 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:37:10 (14204): wrapper (7.9.26016): starting
15:37:10 (14204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A11_0.pdb
QB_A01_A11_0.xml
QB_A01_A11.inpcrd
QB_A01_A11_input.yaml
QB_A01_A11.pdb
QB_A01_A11.prmtop
QB_A01_A11_sys.xml
run.bat
run.sh
15:37:13 (14204): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:37:13 (14204): 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:\BoincmData\slots\6\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:\BoincmData\slots\6\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) : {3835376} normal block at 0x00000143F922E5C0, 8 bytes long.
Data: < C > 00 00 D1 FA 43 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000143F921DAD0, 1080 bytes long.
Data: < L H > A4 4C 00 00 CD CD CD CD 48 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000143F9221290, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:45:54 (7736): wrapper (7.9.26016): starting
16:45:54 (7736): 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:\BoincmData\slots\6\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
21:52:41 (7736): C:/Windows/system32/cmd.exe exited; CPU time 16682.953125
21:52:41 (7736): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 286437753 bytes.
Dumping objects ->
{1809} normal block at 0x0000024330E94D30, 48 bytes long.
Data: <PATH=D:\BoincmDa> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1798} normal block at 0x0000024330E900D0, 32 bytes long.
Data: <HOME=D:\BoincmDa> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1787} normal block at 0x0000024330E8FD10, 32 bytes long.
Data: <TMP=D:\BoincmDat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61 74
{1776} normal block at 0x0000024330E90490, 32 bytes long.
Data: <TEMP=D:\BoincmDa> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1765} normal block at 0x0000024330E8FF50, 32 bytes long.
Data: <TMPDIR=D:\Boincm> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 6D
{1734} normal block at 0x0000024330E94EF0, 48 bytes long.
Data: <PATH=D:\BoincmDa> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
..\api\boinc_api.cpp(309) : {1721} normal block at 0x0000024330E96020, 8 bytes long.
Data: < 0C > 00 00 E2 30 43 02 00 00
{306} normal block at 0x0000024330E96840, 8 bytes long.
Data: < m 0C > 20 6D E9 30 43 02 00 00
{297} normal block at 0x0000024330E829D0, 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 0x0000024330E96520, 16 bytes long.
Data: <(l 0C > 28 6C E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000024330E95C10, 16 bytes long.
Data: < l 0C > 00 6C E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024330E90430, 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 0x0000024330E96890, 16 bytes long.
Data: < k 0C > D8 6B E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024330E967A0, 16 bytes long.
Data: < k 0C > B0 6B E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024330E961B0, 16 bytes long.
Data: < k 0C > 88 6B E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024330E95B20, 16 bytes long.
Data: <`k 0C > 60 6B E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024330E94FD0, 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 0x0000024330E95F30, 16 bytes long.
Data: <h 0C > 68 B8 E7 30 43 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024330E8FCB0, 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 0x0000024330E95BC0, 16 bytes long.
Data: <@ 0C > 40 B8 E7 30 43 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024330E96570, 16 bytes long.
Data: < 0C > 18 B8 E7 30 43 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024330E95AD0, 16 bytes long.
Data: < 0C > F0 B7 E7 30 43 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024330E96250, 16 bytes long.
Data: < 0C > C8 B7 E7 30 43 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024330E95D00, 16 bytes long.
Data: < 0C > A0 B7 E7 30 43 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024330E95E90, 16 bytes long.
Data: <x 0C > 78 B7 E7 30 43 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024330E90370, 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 0x0000024330E95DA0, 16 bytes long.
Data: <P 0C > 50 B7 E7 30 43 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024330E7B750, 320 bytes long.
Data: < ] 0C p 0C > A0 5D E9 30 43 02 00 00 70 03 E9 30 43 02 00 00
{276} normal block at 0x0000024330E96750, 16 bytes long.
Data: <@k 0C > 40 6B E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024330E967F0, 16 bytes long.
Data: < k 0C > 18 6B E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024330E8FE90, 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 0x0000024330E96340, 16 bytes long.
Data: < j 0C > F0 6A E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024330E8FD70, 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 0x0000024330E95D50, 16 bytes long.
Data: <8j 0C > 38 6A E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024330E96480, 16 bytes long.
Data: < j 0C > 10 6A E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024330E95A80, 16 bytes long.
Data: < i 0C > E8 69 E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024330E95940, 16 bytes long.
Data: < i 0C > C0 69 E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024330E966B0, 16 bytes long.
Data: < i 0C > 98 69 E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024330E962A0, 16 bytes long.
Data: <pi 0C > 70 69 E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024330E95A30, 16 bytes long.
Data: <@P 0C > 40 50 E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024330E95040, 40 bytes long.
Data: <0Z 0C N 0C > 30 5A E9 30 43 02 00 00 F0 4E E9 30 43 02 00 00
{262} normal block at 0x0000024330E95DF0, 16 bytes long.
Data: <Pi 0C > 50 69 E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000024330E95EE0, 16 bytes long.
Data: <(i 0C > 28 69 E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024330E903D0, 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 0x0000024330E96660, 16 bytes long.
Data: < i 0C > 00 69 E9 30 43 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000024330E96900, 992 bytes long.
Data: <`f 0C 0C > 60 66 E9 30 43 02 00 00 D0 03 E9 30 43 02 00 00
{94} normal block at 0x0000024330E8FAD0, 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 0x0000024330E8D660, 16 bytes long.
Data: <P 0C > 50 E8 E7 30 43 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000024330E7E850, 40 bytes long.
Data: <` 0C 0C > 60 D6 E8 30 43 02 00 00 D0 FA E8 30 43 02 00 00
{71} normal block at 0x0000024330E8D7A0, 16 bytes long.
Data: < > 80 EA 13 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000024330E8E0B0, 16 bytes long.
Data: <@ > 40 E9 13 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000024330E8D930, 16 bytes long.
Data: < W > F8 57 10 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024330E8E420, 16 bytes long.
Data: < W > D8 57 10 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000024330E8E380, 16 bytes long.
Data: <P > 50 04 10 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024330E8E4C0, 16 bytes long.
Data: <0 > 30 04 10 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024330E8DD90, 16 bytes long.
Data: < > E0 02 10 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024330E8DF20, 16 bytes long.
Data: < > 10 04 10 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024330E8D840, 16 bytes long.
Data: <p > 70 04 10 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024330E8DC00, 16 bytes long.
Data: < > 18 C0 0E 17 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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