Task 38608378
| Name | hif2a_A32_A17_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND1194_0 |
| Workunit | 31561726 |
| Created | 14 Apr 2026, 15:49:20 UTC |
| Sent | 14 Apr 2026, 15:49:22 UTC |
| Report deadline | 19 Apr 2026, 15:49:22 UTC |
| Received | 15 Apr 2026, 8:57:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643666 |
| Run time | 2 hours 6 min 21 sec |
| CPU time | 2 hours 1 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,248.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 499.16 MB |
| Peak swap size | 12.64 GB |
| Peak disk usage | 4.04 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:10:38 (17608): wrapper (7.9.26016): starting
23:10:38 (17608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
23:10:39 (17608): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:10:39 (17608): 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\slots\12\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\slots\12\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) : {3835484} normal block at 0x000001EE4DA0FD30, 8 bytes long.
Data: < M > 00 00 99 4D EE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001EE4D9FCEB0, 1080 bytes long.
Data: < u > D0 75 00 00 CD CD CD CD D8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EE4DA01CD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:24:25 (17796): wrapper (7.9.26016): starting
10:24:25 (17796): 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\slots\12\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:57:32 (17796): C:/Windows/system32/cmd.exe exited; CPU time 1625.562500
10:57:32 (17796): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 31804509 bytes.
Dumping objects ->
{1920} normal block at 0x00000142BBE54F50, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1909} normal block at 0x00000142BBE507B0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1898} normal block at 0x00000142BBE50750, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1887} normal block at 0x00000142BBE50B70, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1876} normal block at 0x00000142BBE50DB0, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1845} normal block at 0x00000142BBE54930, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1834} normal block at 0x00000142BBE4B9D0, 200 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) : {1831} normal block at 0x00000142BBE558C0, 8 bytes long.
Data: < . B > 00 00 2E BC 42 01 00 00
{1054} normal block at 0x00000142BBE4A7C0, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x00000142BBE55F50, 8 bytes long.
Data: <@h B > 40 68 E5 BB 42 01 00 00
{295} normal block at 0x00000142BBE40FC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000142BBE55FF0, 16 bytes long.
Data: <Hg B > 48 67 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000142BBE56310, 16 bytes long.
Data: < g B > 20 67 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000142BBE50570, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000142BBE55870, 16 bytes long.
Data: < f B > F8 66 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000142BBE55F00, 16 bytes long.
Data: < f B > D0 66 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000142BBE55EB0, 16 bytes long.
Data: < f B > A8 66 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000142BBE55FA0, 16 bytes long.
Data: < f B > 80 66 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000142BBE54850, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000142BBE557D0, 16 bytes long.
Data: <x B > 78 16 E4 BB 42 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000142BBE50C30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000142BBE55780, 16 bytes long.
Data: <P B > 50 16 E4 BB 42 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000142BBE55D70, 16 bytes long.
Data: <( B > 28 16 E4 BB 42 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000142BBE562C0, 16 bytes long.
Data: < B > 00 16 E4 BB 42 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000142BBE56270, 16 bytes long.
Data: < B > D8 15 E4 BB 42 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000142BBE55730, 16 bytes long.
Data: < B > B0 15 E4 BB 42 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000142BBE556E0, 16 bytes long.
Data: < B > 88 15 E4 BB 42 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000142BBE50810, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000142BBE55A00, 16 bytes long.
Data: <` B > 60 15 E4 BB 42 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000142BBE41560, 320 bytes long.
Data: < Z B B > 00 5A E5 BB 42 01 00 00 10 08 E5 BB 42 01 00 00
{274} normal block at 0x00000142BBE55690, 16 bytes long.
Data: <`f B > 60 66 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000142BBE55E10, 16 bytes long.
Data: <8f B > 38 66 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000142BBE511D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000142BBE56220, 16 bytes long.
Data: < f B > 10 66 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000142BBE50690, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000142BBE55640, 16 bytes long.
Data: <Xe B > 58 65 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000142BBE55820, 16 bytes long.
Data: <0e B > 30 65 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000142BBE559B0, 16 bytes long.
Data: < e B > 08 65 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000142BBE555F0, 16 bytes long.
Data: < d B > E0 64 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000142BBE55DC0, 16 bytes long.
Data: < d B > B8 64 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000142BBE55CD0, 16 bytes long.
Data: < d B > 90 64 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000142BBE55B40, 16 bytes long.
Data: < N B > E0 4E E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000142BBE54EE0, 40 bytes long.
Data: <@[ B 0I B > 40 5B E5 BB 42 01 00 00 30 49 E5 BB 42 01 00 00
{260} normal block at 0x00000142BBE561D0, 16 bytes long.
Data: <pd B > 70 64 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000142BBE55E60, 16 bytes long.
Data: <Hd B > 48 64 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000142BBE50C90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000142BBE55D20, 16 bytes long.
Data: < d B > 20 64 E5 BB 42 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000142BBE56420, 992 bytes long.
Data: < ] B B > 20 5D E5 BB 42 01 00 00 90 0C E5 BB 42 01 00 00
{92} normal block at 0x00000142BBE51110, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000142BBE4F9A0, 16 bytes long.
Data: < B > B0 DE E3 BB 42 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000142BBE3DEB0, 40 bytes long.
Data: < B B > A0 F9 E4 BB 42 01 00 00 10 11 E5 BB 42 01 00 00
{69} normal block at 0x00000142BBE4F540, 16 bytes long.
Data: < 4 > 80 EA FB 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000142BBE4F950, 16 bytes long.
Data: <@ 4 > 40 E9 FB 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000142BBE4F7C0, 16 bytes long.
Data: < W 4 > F8 57 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000142BBE50260, 16 bytes long.
Data: < W 4 > D8 57 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000142BBE50300, 16 bytes long.
Data: <P 4 > 50 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000142BBE50210, 16 bytes long.
Data: <0 4 > 30 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000142BBE4F680, 16 bytes long.
Data: < 4 > E0 02 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000142BBE502B0, 16 bytes long.
Data: < 4 > 10 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000142BBE4FA90, 16 bytes long.
Data: <p 4 > 70 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000142BBE4F860, 16 bytes long.
Data: < 4 > 18 C0 F6 34 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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