Task 38615812
| Name | p38_2_A25_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND7420_1 |
| Workunit | 31567828 |
| Created | 17 Apr 2026, 17:26:28 UTC |
| Sent | 17 Apr 2026, 17:40:59 UTC |
| Report deadline | 22 Apr 2026, 17:40:59 UTC |
| Received | 18 Apr 2026, 12:33:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652094 |
| Run time | 2 hours 42 min 27 sec |
| CPU time | 2 hours 42 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,487.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 721.74 MB |
| Peak swap size | 13.00 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:18:23 (25276): wrapper (7.9.26016): starting
00:18:23 (25276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
00:18:24 (25276): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:18:24 (25276): 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\0\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\0\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) : {3835455} normal block at 0x0000023E335ED9F0, 8 bytes long.
Data: < 3> > 00 00 9B 33 3E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000023E352C4740, 1080 bytes long.
Data: < e > 94 65 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023E335E0D30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:54:38 (55508): wrapper (7.9.26016): starting
11:54:38 (55508): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:33:10 (55508): C:/Windows/system32/cmd.exe exited; CPU time 9747.765625
14:33:10 (55508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 205617957 bytes.
Dumping objects ->
{1888} normal block at 0x000001B5F3887DF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1877} normal block at 0x000001B5F3887D80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1866} normal block at 0x000001B5F3887A70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1855} normal block at 0x000001B5F386EBA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1844} normal block at 0x000001B5F38710E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1813} normal block at 0x000001B5F386DA00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1802} normal block at 0x000001B5F3885770, 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) : {1799} normal block at 0x000001B5F38858C0, 8 bytes long.
Data: < > 00 00 C5 F3 B5 01 00 00
{1027} normal block at 0x000001B5F3871040, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x000001B5F3885F00, 8 bytes long.
Data: < n > 00 6E 88 F3 B5 01 00 00
{294} normal block at 0x000001B5F3872D80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001B5F3885B40, 16 bytes long.
Data: < m > 08 6D 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B5F3886720, 16 bytes long.
Data: < l > E0 6C 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B5F3881DF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001B5F3885FF0, 16 bytes long.
Data: < l > B8 6C 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B5F3885EB0, 16 bytes long.
Data: < l > 90 6C 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B5F3885AA0, 16 bytes long.
Data: <hl > 68 6C 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B5F3886180, 16 bytes long.
Data: <@l > 40 6C 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B5F386C3D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001B5F3885C30, 16 bytes long.
Data: < W > 08 57 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B5F3881AF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001B5F3886630, 16 bytes long.
Data: < V > E0 56 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B5F3885C80, 16 bytes long.
Data: < V > B8 56 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B5F38865E0, 16 bytes long.
Data: < V > 90 56 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B5F3885CD0, 16 bytes long.
Data: <hV > 68 56 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B5F3886360, 16 bytes long.
Data: <@V > 40 56 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B5F38861D0, 16 bytes long.
Data: < V > 18 56 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B5F3881D90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001B5F3885870, 16 bytes long.
Data: < U > F0 55 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B5F38855F0, 320 bytes long.
Data: <pX > 70 58 88 F3 B5 01 00 00 90 1D 88 F3 B5 01 00 00
{273} normal block at 0x000001B5F3886040, 16 bytes long.
Data: < l > 20 6C 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B5F38862C0, 16 bytes long.
Data: < k > F8 6B 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B5F3881FD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001B5F38867C0, 16 bytes long.
Data: < k > D0 6B 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B5F3881370, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001B5F3885FA0, 16 bytes long.
Data: < k > 18 6B 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B5F3885E10, 16 bytes long.
Data: < j > F0 6A 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B5F38860E0, 16 bytes long.
Data: < j > C8 6A 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B5F3886680, 16 bytes long.
Data: < j > A0 6A 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B5F3885D70, 16 bytes long.
Data: <xj > 78 6A 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B5F3885AF0, 16 bytes long.
Data: <Pj > 50 6A 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B5F38864A0, 16 bytes long.
Data: <@ > 40 C4 86 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B5F386C440, 40 bytes long.
Data: < d > A0 64 88 F3 B5 01 00 00 00 DA 86 F3 B5 01 00 00
{259} normal block at 0x000001B5F3886770, 16 bytes long.
Data: <0j > 30 6A 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B5F3886540, 16 bytes long.
Data: < j > 08 6A 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B5F3881190, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001B5F38866D0, 16 bytes long.
Data: < i > E0 69 88 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B5F38869E0, 992 bytes long.
Data: < f > D0 66 88 F3 B5 01 00 00 90 11 88 F3 B5 01 00 00
{91} normal block at 0x000001B5F3881F70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001B5F387E430, 16 bytes long.
Data: < > 90 D9 86 F3 B5 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001B5F386D990, 40 bytes long.
Data: <0 p > 30 E4 87 F3 B5 01 00 00 70 1F 88 F3 B5 01 00 00
{68} normal block at 0x000001B5F387E020, 16 bytes long.
Data: < 9 > 80 EA BB 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B5F387DC60, 16 bytes long.
Data: <@ 9 > 40 E9 BB 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B5F387E2F0, 16 bytes long.
Data: < W 9 > F8 57 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B5F387DD50, 16 bytes long.
Data: < W 9 > D8 57 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B5F387E390, 16 bytes long.
Data: <P 9 > 50 04 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B5F387E750, 16 bytes long.
Data: <0 9 > 30 04 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B5F387DBC0, 16 bytes long.
Data: < 9 > E0 02 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B5F387DDF0, 16 bytes long.
Data: < 9 > 10 04 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B5F387E700, 16 bytes long.
Data: <p 9 > 70 04 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B5F387DE40, 16 bytes long.
Data: < 9 > 18 C0 B6 39 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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