Task 38638219
| Name | shp2_A08_A13_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-1-6-RND8481_0 |
| Workunit | 31586057 |
| Created | 30 Apr 2026, 3:07:32 UTC |
| Sent | 30 Apr 2026, 3:07:38 UTC |
| Report deadline | 5 May 2026, 3:07:38 UTC |
| Received | 1 May 2026, 1:30:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 620393 |
| Run time | 5 hours 31 min 32 sec |
| CPU time | 5 hours 19 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 41,942.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 813.88 MB |
| Peak swap size | 8.78 GB |
| Peak disk usage | 3.23 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:35:53 (33896): wrapper (7.9.26016): starting
05:35:53 (33896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
05:35:55 (33896): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:35:55 (33896): 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) : {3835120} normal block at 0x000001D27D97E020, 8 bytes long.
Data: < } > 00 00 E7 7D D2 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001D27F7D46A0, 1080 bytes long.
Data: <8 > 38 8D 00 00 CD CD CD CD 0C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D27D971550, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:00:00 (16528): wrapper (7.9.26016): starting
22:00:00 (16528): 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
03:30:00 (16528): C:/Windows/system32/cmd.exe exited; CPU time 19170.140625
03:30:00 (16528): 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: 379421670 bytes.
Dumping objects ->
{1553} normal block at 0x0000019781396670, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1542} normal block at 0x0000019781396750, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x0000019781396600, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1520} normal block at 0x0000019781396980, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1509} normal block at 0x00000197813966E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1478} normal block at 0x000001978137F440, 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) : {1465} normal block at 0x0000019781395930, 8 bytes long.
Data: < > 00 00 9D 81 97 01 00 00
{306} normal block at 0x0000019781395200, 8 bytes long.
Data: < n9 > D0 6E 39 81 97 01 00 00
{297} normal block at 0x0000019781382440, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000019781395C00, 16 bytes long.
Data: < m9 > D8 6D 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019781395D40, 16 bytes long.
Data: < m9 > B0 6D 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001978138F980, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000019781394F30, 16 bytes long.
Data: < m9 > 88 6D 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000197813954D0, 16 bytes long.
Data: <`m9 > 60 6D 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000197813953E0, 16 bytes long.
Data: <8m9 > 38 6D 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019781395B10, 16 bytes long.
Data: < m9 > 10 6D 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000197813964B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000019781395070, 16 bytes long.
Data: < 8 > D8 08 38 81 97 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001978138FE60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000019781395AC0, 16 bytes long.
Data: < 8 > B0 08 38 81 97 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019781395390, 16 bytes long.
Data: < 8 > 88 08 38 81 97 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019781395020, 16 bytes long.
Data: <` 8 > 60 08 38 81 97 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019781395A70, 16 bytes long.
Data: <8 8 > 38 08 38 81 97 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019781395DE0, 16 bytes long.
Data: < 8 > 10 08 38 81 97 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000197813952A0, 16 bytes long.
Data: < 8 > E8 07 38 81 97 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001978138FB00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000197813959D0, 16 bytes long.
Data: < 8 > C0 07 38 81 97 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000197813807C0, 320 bytes long.
Data: < Y9 8 > D0 59 39 81 97 01 00 00 00 FB 38 81 97 01 00 00
{276} normal block at 0x0000019781395340, 16 bytes long.
Data: < l9 > F0 6C 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000197813958E0, 16 bytes long.
Data: < l9 > C8 6C 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001978138FCE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000197813951B0, 16 bytes long.
Data: < l9 > A0 6C 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001978138F8C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000019781395700, 16 bytes long.
Data: < k9 > E8 6B 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019781395CF0, 16 bytes long.
Data: < k9 > C0 6B 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019781395890, 16 bytes long.
Data: < k9 > 98 6B 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019781395840, 16 bytes long.
Data: <pk9 > 70 6B 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019781395980, 16 bytes long.
Data: <Hk9 > 48 6B 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000197813957F0, 16 bytes long.
Data: < k9 > 20 6B 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000197813956B0, 16 bytes long.
Data: < e9 > 90 65 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019781396590, 40 bytes long.
Data: < V9 @ 7 > B0 56 39 81 97 01 00 00 40 F4 37 81 97 01 00 00
{262} normal block at 0x0000019781395A20, 16 bytes long.
Data: < k9 > 00 6B 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019781395CA0, 16 bytes long.
Data: < j9 > D8 6A 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019781390400, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000019781394FD0, 16 bytes long.
Data: < j9 > B0 6A 39 81 97 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019781396AB0, 992 bytes long.
Data: < O9 9 > D0 4F 39 81 97 01 00 00 00 04 39 81 97 01 00 00
{94} normal block at 0x00000197813901C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001978138D3F0, 16 bytes long.
Data: < 7 > A0 C7 37 81 97 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001978137C7A0, 40 bytes long.
Data: < 8 9 > F0 D3 38 81 97 01 00 00 C0 01 39 81 97 01 00 00
{71} normal block at 0x000001978138DA30, 16 bytes long.
Data: < ; > 80 EA 9E 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001978138D7B0, 16 bytes long.
Data: <@ ; > 40 E9 9E 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001978138DB20, 16 bytes long.
Data: < W ; > F8 57 9B 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001978138E340, 16 bytes long.
Data: < W ; > D8 57 9B 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001978138D710, 16 bytes long.
Data: <P ; > 50 04 9B 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001978138E160, 16 bytes long.
Data: <0 ; > 30 04 9B 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001978138E2A0, 16 bytes long.
Data: < ; > E0 02 9B 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001978138E250, 16 bytes long.
Data: < ; > 10 04 9B 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001978138DE40, 16 bytes long.
Data: <p ; > 70 04 9B 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001978138D990, 16 bytes long.
Data: < ; > 18 C0 99 3B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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