Task 38607919
| Name | p38_A08_A01_r0_2-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND1977_2 |
| Workunit | 31553160 |
| Created | 14 Apr 2026, 14:41:39 UTC |
| Sent | 14 Apr 2026, 14:41:42 UTC |
| Report deadline | 19 Apr 2026, 14:41:42 UTC |
| Received | 14 Apr 2026, 20:38:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 606178 |
| Run time | 4 hours 58 min 14 sec |
| CPU time | 4 hours 58 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,205.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 581.25 MB |
| Peak swap size | 6.86 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:42:45 (11692): wrapper (7.9.26016): starting
16:42:45 (11692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A01_0.pdb
QB_A08_A01_0.xml
QB_A08_A01.inpcrd
QB_A08_A01_input.yaml
QB_A08_A01.pdb
QB_A08_A01.prmtop
QB_A08_A01_sys.xml
run.bat
run.sh
16:42:46 (11692): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:42:46 (11692): 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) : {3835174} normal block at 0x000002B53D32F040, 8 bytes long.
Data: < = > 00 00 94 3D B5 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000002B53D31E690, 1080 bytes long.
Data: < & > 18 26 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002B53D321E40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:36:18 (13280): wrapper (7.9.26016): starting
17:36:18 (13280): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
22:36:51 (13280): C:/Windows/system32/cmd.exe exited; CPU time 17894.593750
22:36:51 (13280): 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: 364271912 bytes.
Dumping objects ->
{1604} normal block at 0x0000026A81892050, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x0000026A81891DB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1582} normal block at 0x0000026A81891B10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1571} normal block at 0x0000026A81891B80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1560} normal block at 0x0000026A81891D40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1529} normal block at 0x0000026A81881710, 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) : {1516} normal block at 0x0000026A81898BD0, 8 bytes long.
Data: < j > 00 00 86 81 6A 02 00 00
{309} normal block at 0x0000026A81898450, 8 bytes long.
Data: < j > 90 97 89 81 6A 02 00 00
{300} normal block at 0x0000026A81882DB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000026A818985E0, 16 bytes long.
Data: < j > 98 96 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000026A81898B80, 16 bytes long.
Data: <p j > 70 96 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000026A81891500, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000026A81898540, 16 bytes long.
Data: <H j > 48 96 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026A81898900, 16 bytes long.
Data: < j > 20 96 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026A81898860, 16 bytes long.
Data: < j > F8 95 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026A81898770, 16 bytes long.
Data: < j > D0 95 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026A81891A30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000026A81898AE0, 16 bytes long.
Data: < j > E8 01 88 81 6A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026A81890C00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000026A81898720, 16 bytes long.
Data: < j > C0 01 88 81 6A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026A818984F0, 16 bytes long.
Data: < j > 98 01 88 81 6A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026A81898400, 16 bytes long.
Data: <p j > 70 01 88 81 6A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026A818983B0, 16 bytes long.
Data: <H j > 48 01 88 81 6A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026A81899080, 16 bytes long.
Data: < j > 20 01 88 81 6A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026A81898A40, 16 bytes long.
Data: < j > F8 00 88 81 6A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026A81890EA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000026A818986D0, 16 bytes long.
Data: < j > D0 00 88 81 6A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026A818800D0, 320 bytes long.
Data: < j j > D0 86 89 81 6A 02 00 00 A0 0E 89 81 6A 02 00 00
{279} normal block at 0x0000026A818989A0, 16 bytes long.
Data: < j > B0 95 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026A818988B0, 16 bytes long.
Data: < j > 88 95 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026A81891680, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000026A81898680, 16 bytes long.
Data: <` j > 60 95 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026A818910E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000026A81899210, 16 bytes long.
Data: < j > A8 94 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026A81898DB0, 16 bytes long.
Data: < j > 80 94 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026A81898A90, 16 bytes long.
Data: <X j > 58 94 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026A818990D0, 16 bytes long.
Data: <0 j > 30 94 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026A81899300, 16 bytes long.
Data: < j > 08 94 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026A818984A0, 16 bytes long.
Data: < j > E0 93 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026A81898590, 16 bytes long.
Data: <` j > 60 1C 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026A81891C60, 40 bytes long.
Data: < j j > 90 85 89 81 6A 02 00 00 10 17 88 81 6A 02 00 00
{265} normal block at 0x0000026A818989F0, 16 bytes long.
Data: < j > C0 93 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026A81898950, 16 bytes long.
Data: < j > 98 93 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026A81890F00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000026A81898630, 16 bytes long.
Data: <p j > 70 93 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026A81899370, 992 bytes long.
Data: <0 j j > 30 86 89 81 6A 02 00 00 00 0F 89 81 6A 02 00 00
{97} normal block at 0x0000026A81890A20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000026A8188F450, 16 bytes long.
Data: <0! j > 30 21 89 81 6A 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000026A81892130, 40 bytes long.
Data: <P j j > 50 F4 88 81 6A 02 00 00 20 0A 89 81 6A 02 00 00
{74} normal block at 0x0000026A8188EFA0, 16 bytes long.
Data: < > 80 EA AE BC F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000026A8188EC30, 16 bytes long.
Data: <@ > 40 E9 AE BC F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000026A8188F590, 16 bytes long.
Data: < W > F8 57 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000026A8188F310, 16 bytes long.
Data: < W > D8 57 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026A8188EFF0, 16 bytes long.
Data: <P > 50 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026A8188E870, 16 bytes long.
Data: <0 > 30 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026A8188F630, 16 bytes long.
Data: < > E0 02 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026A8188EF50, 16 bytes long.
Data: < > 10 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026A8188F220, 16 bytes long.
Data: <p > 70 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026A8188EAA0, 16 bytes long.
Data: < > 18 C0 A9 BC F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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