Task 38583245
| Name | HIF2A_A31_A16_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND8143_0 |
| Workunit | 31547408 |
| Created | 13 Dec 2025, 23:31:41 UTC |
| Sent | 13 Dec 2025, 23:31:42 UTC |
| Report deadline | 18 Dec 2025, 23:31:42 UTC |
| Received | 14 Dec 2025, 6:39:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627975 |
| Run time | 5 hours 23 min 3 sec |
| CPU time | 3 hours 43 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 34,105.72 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 454.35 MB |
| Peak swap size | 8.13 GB |
| Peak disk usage | 4.35 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
18:52:47 (33328): wrapper (7.9.26016): starting
18:52:47 (33328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A16_0.pdb
QB_A31_A16_0.xml
QB_A31_A16_equil.pdb
QB_A31_A16.inpcrd
QB_A31_A16_input.yaml
QB_A31_A16_mdlambda.pdb
QB_A31_A16_min.pdb
QB_A31_A16_npt.pdb
QB_A31_A16.pdb
QB_A31_A16.prmtop
QB_A31_A16_sys.xml
QB_A31_A16_therm.pdb
run.bat
run.sh
18:52:50 (33328): Library/usr/bin/tar.exe exited; CPU time 0.109375
18:52:50 (33328): 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_GRC\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_GRC\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) : {3835304} normal block at 0x00000229C54AD030, 8 bytes long.
Data: < ) > 00 00 AF C5 29 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833955} normal block at 0x00000229C549D280, 1080 bytes long.
Data: < } 0 > 9C 7D 00 00 CD CD CD CD 30 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000229C54A0EB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:56:36 (3068): wrapper (7.9.26016): starting
21:56:36 (3068): 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_GRC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849987} normal block at 0x000002277C65D900, 8 bytes long.
Data: < Z|' > 00 00 5A 7C 27 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848638} normal block at 0x000002277C6B04D0, 1080 bytes long.
Data: <D > 44 1C 00 00 CD CD CD CD A0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002277C650790, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:46:18 (323780): wrapper (7.9.26016): starting
23:46:18 (323780): 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_GRC\slots\0\tmp already exists.
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
01:38:41 (323780): C:/Windows/system32/cmd.exe exited; CPU time 4595.171875
01:38:41 (323780): called boinc_finish(0)
0 bytes in 0 Free Blocks.
554 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: 139652980 bytes.
Dumping objects ->
{3850076} normal block at 0x000001D9D2A37700, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850065} normal block at 0x000001D9D2AC6670, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850054} normal block at 0x000001D9D0C44B30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850043} normal block at 0x000001D9D0C44AC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850032} normal block at 0x000001D9D0C44A50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850001} normal block at 0x000001D9D2A36B80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849990} normal block at 0x000001D9D0C9BB20, 141 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) : {3849987} normal block at 0x000001D9D0C3D200, 8 bytes long.
Data: < ¿ÐÙ > 00 00 BF D0 D9 01 00 00
{3849306} normal block at 0x000001D9D0C9AC80, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848639} normal block at 0x000001D9D0C3DC00, 8 bytes long.
Data: <PL©ÒÙ > 50 4C A9 D2 D9 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D9D0C30580, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D9D0C315C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001D9D0C45260, 16 bytes long.
Data: <¸eÄÐÙ > B8 65 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D9D0C45210, 16 bytes long.
Data: < eÄÐÙ > 90 65 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D9D0C3F2B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001D9D0C45490, 16 bytes long.
Data: <heÄÐÙ > 68 65 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D9D0C451C0, 16 bytes long.
Data: <@eÄÐÙ > 40 65 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D9D0C45CB0, 16 bytes long.
Data: < eÄÐÙ > 18 65 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D9D0C45DF0, 16 bytes long.
Data: <ðdÄÐÙ > F0 64 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D9D0C44BA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001D9D0C45670, 16 bytes long.
Data: <HÿÂÐÙ > 48 FF C2 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D9D0C3FC70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001D9D0C45F30, 16 bytes long.
Data: < ÿÂÐÙ > 20 FF C2 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D9D0C45FD0, 16 bytes long.
Data: <øþÂÐÙ > F8 FE C2 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D9D0C45440, 16 bytes long.
Data: <ÐþÂÐÙ > D0 FE C2 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D9D0C45AD0, 16 bytes long.
Data: <¨þÂÐÙ > A8 FE C2 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D9D0C45A80, 16 bytes long.
Data: < þÂÐÙ > 80 FE C2 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D9D0C455D0, 16 bytes long.
Data: <XþÂÐÙ > 58 FE C2 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D9D0C3FD90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001D9D0C459E0, 16 bytes long.
Data: <0þÂÐÙ > 30 FE C2 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D9D0C2FE30, 320 bytes long.
Data: <àYÄÐÙ ýÃÐÙ > E0 59 C4 D0 D9 01 00 00 90 FD C3 D0 D9 01 00 00
{271} normal block at 0x000001D9D0C452B0, 16 bytes long.
Data: <ÐdÄÐÙ > D0 64 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D9D0C45B70, 16 bytes long.
Data: <¨dÄÐÙ > A8 64 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D9D0C3F910, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001D9D0C45A30, 16 bytes long.
Data: < dÄÐÙ > 80 64 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D9D0C3F5B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001D9D0C45170, 16 bytes long.
Data: <ÈcÄÐÙ > C8 63 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D9D0C45300, 16 bytes long.
Data: < cÄÐÙ > A0 63 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D9D0C457B0, 16 bytes long.
Data: <xcÄÐÙ > 78 63 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D9D0C45940, 16 bytes long.
Data: <PcÄÐÙ > 50 63 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D9D0C46070, 16 bytes long.
Data: <(cÄÐÙ > 28 63 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D9D0C45B20, 16 bytes long.
Data: < cÄÐÙ > 00 63 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D9D0C45C60, 16 bytes long.
Data: < HÄÐÙ > 20 48 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D9D0C44820, 40 bytes long.
Data: <`\ÄÐÙ k£ÒÙ > 60 5C C4 D0 D9 01 00 00 80 6B A3 D2 D9 01 00 00
{257} normal block at 0x000001D9D0C458A0, 16 bytes long.
Data: <àbÄÐÙ > E0 62 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D9D0C45C10, 16 bytes long.
Data: <¸bÄÐÙ > B8 62 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D9D0C3F550, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001D9D0C45F80, 16 bytes long.
Data: < bÄÐÙ > 90 62 C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001D9D0C46290, 992 bytes long.
Data: < _ÄÐÙ PõÃÐÙ > 80 5F C4 D0 D9 01 00 00 50 F5 C3 D0 D9 01 00 00
{89} normal block at 0x000001D9D0C3F490, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001D9D0C3CF30, 16 bytes long.
Data: < LÄÐÙ > 10 4C C4 D0 D9 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001D9D0C44C10, 40 bytes long.
Data: <0ÏÃÐÙ ôÃÐÙ > 30 CF C3 D0 D9 01 00 00 90 F4 C3 D0 D9 01 00 00
{66} normal block at 0x000001D9D0C3D7F0, 16 bytes long.
Data: < êèö > 80 EA C3 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D9D0C3D7A0, 16 bytes long.
Data: <@éèö > 40 E9 C3 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D9D0C3D1B0, 16 bytes long.
Data: <øWÀ¨ö > F8 57 C0 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D9D0C3D700, 16 bytes long.
Data: <ØWÀ¨ö > D8 57 C0 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D9D0C3D9D0, 16 bytes long.
Data: <P À¨ö > 50 04 C0 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D9D0C3D160, 16 bytes long.
Data: <0 À¨ö > 30 04 C0 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D9D0C3D390, 16 bytes long.
Data: <à À¨ö > E0 02 C0 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D9D0C3DA70, 16 bytes long.
Data: < À¨ö > 10 04 C0 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D9D0C3CEE0, 16 bytes long.
Data: <p À¨ö > 70 04 C0 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001D9D0C3D070, 16 bytes long.
Data: < À¾¨ö > 18 C0 BE A8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra