Task 38620949
| Name | HIF2A_2_A20_A09_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND6257_0 |
| Workunit | 31572040 |
| Created | 19 Apr 2026, 14:01:48 UTC |
| Sent | 19 Apr 2026, 14:02:00 UTC |
| Report deadline | 24 Apr 2026, 14:02:00 UTC |
| Received | 20 Apr 2026, 9:11:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 160246 |
| Run time | 5 hours 15 min 32 sec |
| CPU time | 5 hours 1 min 52 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,380.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 388.14 MB |
| Peak swap size | 1.85 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:10:05 (9716): wrapper (7.9.26016): starting
15:10:05 (9716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
15:10:34 (9716): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:10:34 (9716): 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 'G:\BOINC\slots\7\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 'G:\BOINC\slots\7\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) : {3835139} normal block at 0x000002930A81DD00, 8 bytes long.
Data: < > 00 00 7F 0A 93 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002930A80D840, 1080 bytes long.
Data: < > 8C 0B 00 00 CD CD CD CD C8 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002930A810D70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:35:28 (8852): wrapper (7.9.26016): starting
20:35:28 (8852): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\BOINC\slots\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1484} normal block at 0x0000019F14927450, 8 bytes long.
Data: < > 00 00 D6 14 9F 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000019F14925720, 1080 bytes long.
Data: <|& > 7C 26 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
21:26:55 (5560): wrapper (7.9.26016): starting
21:26:55 (5560): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\BOINC\slots\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
22:50:39 (5560): C:/Windows/system32/cmd.exe exited; CPU time 4770.671875
22:50:39 (5560): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 81964685 bytes.
Dumping objects ->
{1567} normal block at 0x00000230620E6930, 48 bytes long.
Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C
{1556} normal block at 0x00000230620E0F90, 32 bytes long.
Data: <HOME=G:\BOINC\sl> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C
{1545} normal block at 0x00000230620E0990, 32 bytes long.
Data: <TMP=G:\BOINC\slo> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1534} normal block at 0x00000230620E11D0, 32 bytes long.
Data: <TEMP=G:\BOINC\sl> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C
{1523} normal block at 0x00000230620E17D0, 32 bytes long.
Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C
{1492} normal block at 0x00000230620E6A10, 48 bytes long.
Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C
{1481} normal block at 0x00000230620CAFE0, 85 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) : {1478} normal block at 0x00000230620E57B0, 8 bytes long.
Data: < ?b0 > 00 00 3F 62 30 02 00 00
{876} normal block at 0x00000230620CDB90, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{300} normal block at 0x00000230620E4F90, 8 bytes long.
Data: < D b0 > 80 44 0E 62 30 02 00 00
{291} normal block at 0x00000230620D24C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x00000230620E5620, 16 bytes long.
Data: < a b0 > C8 61 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000230620E5300, 16 bytes long.
Data: < a b0 > A0 61 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000230620E0A50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x00000230620E5990, 16 bytes long.
Data: <xa b0 > 78 61 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000230620E5760, 16 bytes long.
Data: <Pa b0 > 50 61 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000230620E5170, 16 bytes long.
Data: <(a b0 > 28 61 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000230620E55D0, 16 bytes long.
Data: < a b0 > 00 61 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000230620E67E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x00000230620E5120, 16 bytes long.
Data: < b0 > 18 07 0D 62 30 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000230620E1470, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x00000230620E50D0, 16 bytes long.
Data: < b0 > F0 06 0D 62 30 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000230620E5940, 16 bytes long.
Data: < b0 > C8 06 0D 62 30 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000230620E5850, 16 bytes long.
Data: < b0 > A0 06 0D 62 30 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000230620E4DB0, 16 bytes long.
Data: <x b0 > 78 06 0D 62 30 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000230620E5530, 16 bytes long.
Data: <P b0 > 50 06 0D 62 30 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000230620E4E00, 16 bytes long.
Data: <( b0 > 28 06 0D 62 30 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000230620E0FF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x00000230620E53A0, 16 bytes long.
Data: < b0 > 00 06 0D 62 30 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000230620D0600, 320 bytes long.
Data: < S b0 b0 > A0 53 0E 62 30 02 00 00 F0 0F 0E 62 30 02 00 00
{270} normal block at 0x00000230620E5350, 16 bytes long.
Data: < ` b0 > E0 60 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000230620E5710, 16 bytes long.
Data: < ` b0 > B8 60 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000230620E0E70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x00000230620E54E0, 16 bytes long.
Data: < ` b0 > 90 60 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000230620E1890, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x00000230620E4B80, 16 bytes long.
Data: < _ b0 > D8 5F 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000230620E4EA0, 16 bytes long.
Data: < _ b0 > B0 5F 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000230620E56C0, 16 bytes long.
Data: < _ b0 > 88 5F 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000230620E5580, 16 bytes long.
Data: <`_ b0 > 60 5F 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000230620E4CC0, 16 bytes long.
Data: <8_ b0 > 38 5F 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000230620E51C0, 16 bytes long.
Data: < _ b0 > 10 5F 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000230620E5490, 16 bytes long.
Data: < b0 > D0 C5 0C 62 30 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000230620CC5D0, 40 bytes long.
Data: < T b0 j b0 > 90 54 0E 62 30 02 00 00 10 6A 0E 62 30 02 00 00
{256} normal block at 0x00000230620E53F0, 16 bytes long.
Data: < ^ b0 > F0 5E 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000230620E5440, 16 bytes long.
Data: < ^ b0 > C8 5E 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000230620E0CF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x00000230620E5670, 16 bytes long.
Data: < ^ b0 > A0 5E 0E 62 30 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000230620E5EA0, 992 bytes long.
Data: <pV b0 b0 > 70 56 0E 62 30 02 00 00 F0 0C 0E 62 30 02 00 00
{88} normal block at 0x00000230620E1710, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x00000230620DDE20, 16 bytes long.
Data: < b0 > 90 BC 0C 62 30 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000230620CBC90, 40 bytes long.
Data: < b0 b0 > 20 DE 0D 62 30 02 00 00 10 17 0E 62 30 02 00 00
{65} normal block at 0x00000230620DDA10, 16 bytes long.
Data: < F > 80 EA 82 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000230620DDFB0, 16 bytes long.
Data: <@ F > 40 E9 82 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000230620DD6F0, 16 bytes long.
Data: < W F > F8 57 7F 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000230620DD880, 16 bytes long.
Data: < W F > D8 57 7F 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000230620DDB50, 16 bytes long.
Data: <P F > 50 04 7F 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000230620DD790, 16 bytes long.
Data: <0 F > 30 04 7F 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000230620DD560, 16 bytes long.
Data: < F > E0 02 7F 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000230620DD6A0, 16 bytes long.
Data: < F > 10 04 7F 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000230620DD970, 16 bytes long.
Data: <p F > 70 04 7F 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000230620DD330, 16 bytes long.
Data: < }F > 18 C0 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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