Task 38629046
| Name | p38_A27_A14_r0_3-QUICO_ATM_OpenFF_p38-5-6-RND6845_0 |
| Workunit | 31578597 |
| Created | 25 Apr 2026, 0:40:30 UTC |
| Sent | 25 Apr 2026, 0:40:38 UTC |
| Report deadline | 30 Apr 2026, 0:40:38 UTC |
| Received | 26 Apr 2026, 0:02:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 602271 |
| Run time | 5 hours 59 min 44 sec |
| CPU time | 5 hours 52 min 54 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,299.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 645.80 MB |
| Peak swap size | 5.26 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:56:55 (45284): wrapper (7.9.26016): starting
14:56:55 (45284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A14_0.pdb
QB_A27_A14_0.xml
QB_A27_A14.inpcrd
QB_A27_A14_input.yaml
QB_A27_A14.pdb
QB_A27_A14.prmtop
QB_A27_A14_sys.xml
run.bat
run.sh
14:56:57 (45284): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:56:57 (45284): 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\9\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\9\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) : {3835520} normal block at 0x0000016F74708120, 8 bytes long.
Data: < lto > 00 00 6C 74 6F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834070} normal block at 0x0000016F74742970, 1080 bytes long.
Data: <P > 50 0E 00 00 CD CD CD CD 18 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000016F74711470, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:00:00 (23312): wrapper (7.9.26016): starting
06:00:00 (23312): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
09:00:38 (23312): C:/Windows/system32/cmd.exe exited; CPU time 10667.781250
09:00:38 (23312): 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: 187436608 bytes.
Dumping objects ->
{1846} normal block at 0x000001B60080E870, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1835} normal block at 0x000001B60080E800, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1824} normal block at 0x000001B60080E410, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1813} normal block at 0x000001B60080E720, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1802} normal block at 0x000001B60080E640, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1771} normal block at 0x000001B6007FB030, 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) : {1758} normal block at 0x000001B6008124B0, 8 bytes long.
Data: < > 00 00 17 02 B6 01 00 00
{309} normal block at 0x000001B600812730, 8 bytes long.
Data: <pJ > 70 4A 81 00 B6 01 00 00
{300} normal block at 0x000001B60080E2C0, 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 0x000001B6008125F0, 16 bytes long.
Data: <xI > 78 49 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B600812410, 16 bytes long.
Data: <PI > 50 49 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B60080BEF0, 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 0x000001B600812FA0, 16 bytes long.
Data: <(I > 28 49 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B600812F50, 16 bytes long.
Data: < I > 00 49 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B600812870, 16 bytes long.
Data: < H > D8 48 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B6008127D0, 16 bytes long.
Data: < H > B0 48 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B60080E790, 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 0x000001B600812F00, 16 bytes long.
Data: < e > 18 65 7F 00 B6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B60080CDF0, 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 0x000001B600812780, 16 bytes long.
Data: < d > F0 64 7F 00 B6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B600812460, 16 bytes long.
Data: < d > C8 64 7F 00 B6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B600812C80, 16 bytes long.
Data: < d > A0 64 7F 00 B6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B6008123C0, 16 bytes long.
Data: <xd > 78 64 7F 00 B6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B600812EB0, 16 bytes long.
Data: <Pd > 50 64 7F 00 B6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B6008125A0, 16 bytes long.
Data: <(d > 28 64 7F 00 B6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B60080CD30, 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 0x000001B6008122D0, 16 bytes long.
Data: < d > 00 64 7F 00 B6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B6007F6400, 320 bytes long.
Data: < " 0 > D0 22 81 00 B6 01 00 00 30 CD 80 00 B6 01 00 00
{279} normal block at 0x000001B600812B40, 16 bytes long.
Data: < H > 90 48 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B600812370, 16 bytes long.
Data: <hH > 68 48 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B60080C8B0, 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 0x000001B6008126E0, 16 bytes long.
Data: <@H > 40 48 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B60080C490, 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 0x000001B600812E60, 16 bytes long.
Data: < G > 88 47 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B600812CD0, 16 bytes long.
Data: <`G > 60 47 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B600812A00, 16 bytes long.
Data: <8G > 38 47 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B600812640, 16 bytes long.
Data: < G > 10 47 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B600812E10, 16 bytes long.
Data: < F > E8 46 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B6008131D0, 16 bytes long.
Data: < F > C0 46 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B600812690, 16 bytes long.
Data: < > 80 E4 80 00 B6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B60080E480, 40 bytes long.
Data: < & 0 > 90 26 81 00 B6 01 00 00 30 B0 7F 00 B6 01 00 00
{265} normal block at 0x000001B600813180, 16 bytes long.
Data: < F > A0 46 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B600813130, 16 bytes long.
Data: <xF > 78 46 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B60080C670, 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 0x000001B600812B90, 16 bytes long.
Data: <PF > 50 46 81 00 B6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B600814650, 992 bytes long.
Data: < + p > 90 2B 81 00 B6 01 00 00 70 C6 80 00 B6 01 00 00
{97} normal block at 0x000001B60080CCD0, 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 0x000001B600808120, 16 bytes long.
Data: < > A0 E3 80 00 B6 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001B60080E3A0, 40 bytes long.
Data: < > 20 81 80 00 B6 01 00 00 D0 CC 80 00 B6 01 00 00
{72} normal block at 0x000001B600808030, 16 bytes long.
Data: < 6 > 80 EA 36 DC F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B600807FE0, 16 bytes long.
Data: <@ 6 > 40 E9 36 DC F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B600807A40, 16 bytes long.
Data: < W3 > F8 57 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B600807720, 16 bytes long.
Data: < W3 > D8 57 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B600807F90, 16 bytes long.
Data: <P 3 > 50 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B6008076D0, 16 bytes long.
Data: <0 3 > 30 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B600807D60, 16 bytes long.
Data: < 3 > E0 02 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B600807680, 16 bytes long.
Data: < 3 > 10 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B6008080D0, 16 bytes long.
Data: <p 3 > 70 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B600807D10, 16 bytes long.
Data: < 1 > 18 C0 31 DC F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra