Task 38645075
| Name | tnks2_A23_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-2-6-RND7725_0 |
| Workunit | 31590182 |
| Created | 12 May 2026, 11:07:39 UTC |
| Sent | 12 May 2026, 11:07:45 UTC |
| Report deadline | 17 May 2026, 11:07:45 UTC |
| Received | 13 May 2026, 12:17:49 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 611392 |
| Run time | 9 hours 50 min 42 sec |
| CPU time | 8 hours 59 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,991.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 467.34 MB |
| Peak swap size | 2.05 GB |
| Peak disk usage | 3.72 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:11:27 (192): wrapper (7.9.26016): starting
13:11:27 (192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A13_0.pdb
QB_A23_A13_0.xml
QB_A23_A13.inpcrd
QB_A23_A13_input.yaml
QB_A23_A13.pdb
QB_A23_A13.prmtop
QB_A23_A13_sys.xml
run.bat
run.sh
13:11:30 (192): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:11:30 (192): 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\2\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\2\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) : {3835105} normal block at 0x0000022B6F2A73B0, 8 bytes long.
Data: < o+ > 00 00 1F 6F 2B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000022B70D72DE0, 1080 bytes long.
Data: < ` > E4 00 00 00 CD CD CD CD 60 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022B6F2B2400, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:48:07 (8368): wrapper (7.9.26016): starting
06:48:07 (8368): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:16:49 (8368): C:/Windows/system32/cmd.exe exited; CPU time 24643.468750
14:16:49 (8368): 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: 300726254 bytes.
Dumping objects ->
{1537} normal block at 0x000002706E24D520, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1526} normal block at 0x000002706E24D4B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x000002706E24D910, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1504} normal block at 0x000002706E24D440, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1493} normal block at 0x000002706E24D6E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1462} normal block at 0x000002706E23BF80, 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) : {1449} normal block at 0x000002706E253230, 8 bytes long.
Data: < !np > 00 00 21 6E 70 02 00 00
{307} normal block at 0x000002706E252C90, 8 bytes long.
Data: <0O%np > 30 4F 25 6E 70 02 00 00
{298} normal block at 0x000002706E254AB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002706E2528D0, 16 bytes long.
Data: <(>%np > 28 3E 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002706E253500, 16 bytes long.
Data: < >%np > 00 3E 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002706E24C490, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002706E252E20, 16 bytes long.
Data: < =%np > D8 3D 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002706E252B00, 16 bytes long.
Data: < =%np > B0 3D 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002706E2533C0, 16 bytes long.
Data: < =%np > 88 3D 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002706E252C40, 16 bytes long.
Data: <`=%np > 60 3D 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002706E24D3D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002706E252EC0, 16 bytes long.
Data: < %%np > D8 25 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002706E24BBF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002706E253320, 16 bytes long.
Data: < %%np > B0 25 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002706E252830, 16 bytes long.
Data: < %%np > 88 25 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002706E253050, 16 bytes long.
Data: <`%%np > 60 25 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002706E252BF0, 16 bytes long.
Data: <8%%np > 38 25 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002706E253690, 16 bytes long.
Data: < %%np > 10 25 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002706E253140, 16 bytes long.
Data: < $%np > E8 24 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002706E24BEF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002706E252FB0, 16 bytes long.
Data: < $%np > C0 24 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002706E2524C0, 320 bytes long.
Data: < /%np $np > B0 2F 25 6E 70 02 00 00 F0 BE 24 6E 70 02 00 00
{277} normal block at 0x000002706E252DD0, 16 bytes long.
Data: <@=%np > 40 3D 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002706E252AB0, 16 bytes long.
Data: < =%np > 18 3D 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002706E24C370, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002706E252740, 16 bytes long.
Data: < <%np > F0 3C 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002706E24B710, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002706E2534B0, 16 bytes long.
Data: <8<%np > 38 3C 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002706E2535F0, 16 bytes long.
Data: < <%np > 10 3C 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002706E2532D0, 16 bytes long.
Data: < ;%np > E8 3B 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002706E253000, 16 bytes long.
Data: < ;%np > C0 3B 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002706E253190, 16 bytes long.
Data: < ;%np > 98 3B 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002706E252A60, 16 bytes long.
Data: <p;%np > 70 3B 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002706E252920, 16 bytes long.
Data: <` $np > 60 D3 24 6E 70 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002706E24D360, 40 bytes long.
Data: < )%np #np > 20 29 25 6E 70 02 00 00 80 BF 23 6E 70 02 00 00
{263} normal block at 0x000002706E252D80, 16 bytes long.
Data: <P;%np > 50 3B 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002706E253370, 16 bytes long.
Data: <(;%np > 28 3B 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002706E24BE30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002706E2531E0, 16 bytes long.
Data: < ;%np > 00 3B 25 6E 70 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002706E253B00, 992 bytes long.
Data: < 1%np 0 $np > E0 31 25 6E 70 02 00 00 30 BE 24 6E 70 02 00 00
{95} normal block at 0x000002706E24BFB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002706E246FD0, 16 bytes long.
Data: < $np > 80 D2 24 6E 70 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002706E24D280, 40 bytes long.
Data: < o$np $np > D0 6F 24 6E 70 02 00 00 B0 BF 24 6E 70 02 00 00
{72} normal block at 0x000002706E246E90, 16 bytes long.
Data: < @ > 80 EA 9A 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002706E247200, 16 bytes long.
Data: <@ @ > 40 E9 9A 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002706E246E40, 16 bytes long.
Data: < W @ > F8 57 97 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002706E246AD0, 16 bytes long.
Data: < W @ > D8 57 97 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002706E247750, 16 bytes long.
Data: <P @ > 50 04 97 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002706E2475C0, 16 bytes long.
Data: <0 @ > 30 04 97 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002706E246D50, 16 bytes long.
Data: < @ > E0 02 97 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002706E246940, 16 bytes long.
Data: < @ > 10 04 97 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002706E246DA0, 16 bytes long.
Data: <p @ > 70 04 97 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002706E246D00, 16 bytes long.
Data: < @ > 18 C0 95 40 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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