Task 38605399
| Name | tnks2_A21_A15_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND4315_0 |
| Workunit | 31559298 |
| Created | 13 Apr 2026, 16:54:25 UTC |
| Sent | 13 Apr 2026, 16:54:26 UTC |
| Report deadline | 18 Apr 2026, 16:54:26 UTC |
| Received | 13 Apr 2026, 21:02:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651945 |
| Run time | 4 hours 2 min 21 sec |
| CPU time | 3 hours 58 min 44 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,350.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 501.64 MB |
| Peak swap size | 8.12 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:55:47 (30588): wrapper (7.9.26016): starting
12:55:47 (30588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A15_0.pdb
QB_A21_A15_0.xml
QB_A21_A15.inpcrd
QB_A21_A15_input.yaml
QB_A21_A15.pdb
QB_A21_A15.prmtop
QB_A21_A15_sys.xml
run.bat
run.sh
12:55:49 (30588): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:55:49 (30588): 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\11\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\11\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) : {3835168} normal block at 0x000001B1515DD360, 8 bytes long.
Data: < WQ > 00 00 57 51 B1 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001B1533F6890, 1080 bytes long.
Data: < 2 d > 90 32 00 00 CD CD CD CD 64 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B1515D0FD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:57:36 (29860): wrapper (7.9.26016): starting
15:57:36 (29860): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:01:52 (29860): C:/Windows/system32/cmd.exe exited; CPU time 3787.046875
17:01:52 (29860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 72591703 bytes.
Dumping objects ->
{1602} normal block at 0x000002414C186070, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1591} normal block at 0x000002414C185DD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1580} normal block at 0x000002414C185F20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1569} normal block at 0x000002414C185E40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1558} normal block at 0x000002414C185EB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1527} normal block at 0x000002414C1701C0, 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) : {1514} normal block at 0x000002414C186860, 8 bytes long.
Data: < LA > 00 00 84 4C 41 02 00 00
{305} normal block at 0x000002414C186CC0, 8 bytes long.
Data: < w LA > 90 77 18 4C 41 02 00 00
{296} normal block at 0x000002414C1732E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002414C186810, 16 bytes long.
Data: < v LA > 98 76 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002414C1867C0, 16 bytes long.
Data: <pv LA > 70 76 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002414C182040, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002414C1868B0, 16 bytes long.
Data: <Hv LA > 48 76 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002414C186770, 16 bytes long.
Data: < v LA > 20 76 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002414C186630, 16 bytes long.
Data: < u LA > F8 75 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002414C186540, 16 bytes long.
Data: < u LA > D0 75 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002414C186000, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002414C1864F0, 16 bytes long.
Data: < LA > F8 16 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002414C182580, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002414C186EF0, 16 bytes long.
Data: < LA > D0 16 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002414C186B80, 16 bytes long.
Data: < LA > A8 16 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002414C186EA0, 16 bytes long.
Data: < LA > 80 16 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002414C1866D0, 16 bytes long.
Data: <X LA > 58 16 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002414C1863B0, 16 bytes long.
Data: <0 LA > 30 16 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002414C186590, 16 bytes long.
Data: < LA > 08 16 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002414C1818C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002414C1871C0, 16 bytes long.
Data: < LA > E0 15 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002414C1815E0, 320 bytes long.
Data: < q LA LA > C0 71 18 4C 41 02 00 00 C0 18 18 4C 41 02 00 00
{275} normal block at 0x000002414C186400, 16 bytes long.
Data: < u LA > B0 75 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002414C186E50, 16 bytes long.
Data: < u LA > 88 75 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002414C181F80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002414C186B30, 16 bytes long.
Data: <`u LA > 60 75 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002414C181F20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002414C186720, 16 bytes long.
Data: < t LA > A8 74 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002414C186C20, 16 bytes long.
Data: < t LA > 80 74 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002414C186450, 16 bytes long.
Data: <Xt LA > 58 74 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002414C1865E0, 16 bytes long.
Data: <0t LA > 30 74 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002414C187210, 16 bytes long.
Data: < t LA > 08 74 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002414C186A90, 16 bytes long.
Data: < s LA > E0 73 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002414C186680, 16 bytes long.
Data: < a LA > C0 61 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002414C1861C0, 40 bytes long.
Data: < f LA LA > 80 66 18 4C 41 02 00 00 C0 01 17 4C 41 02 00 00
{261} normal block at 0x000002414C187300, 16 bytes long.
Data: < s LA > C0 73 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002414C186C70, 16 bytes long.
Data: < s LA > 98 73 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002414C181CE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002414C186D60, 16 bytes long.
Data: <ps LA > 70 73 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002414C187370, 992 bytes long.
Data: <`m LA LA > 60 6D 18 4C 41 02 00 00 E0 1C 18 4C 41 02 00 00
{93} normal block at 0x000002414C181860, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002414C17E900, 16 bytes long.
Data: < _ LA > 90 5F 18 4C 41 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002414C185F90, 40 bytes long.
Data: < LA ` LA > 00 E9 17 4C 41 02 00 00 60 18 18 4C 41 02 00 00
{70} normal block at 0x000002414C17DFF0, 16 bytes long.
Data: < > 80 EA 80 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002414C17E950, 16 bytes long.
Data: <@ > 40 E9 80 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002414C17E310, 16 bytes long.
Data: < W} > F8 57 7D D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002414C17EC20, 16 bytes long.
Data: < W} > D8 57 7D D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002414C17EAE0, 16 bytes long.
Data: <P } > 50 04 7D D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002414C17E5E0, 16 bytes long.
Data: <0 } > 30 04 7D D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002414C17E0E0, 16 bytes long.
Data: < } > E0 02 7D D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002414C17ED60, 16 bytes long.
Data: < } > 10 04 7D D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002414C17EA90, 16 bytes long.
Data: <p } > 70 04 7D D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002414C17EB80, 16 bytes long.
Data: < { > 18 C0 7B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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