Task 38581577
| Name | HIF2A_A41_A30_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND7698_0 |
| Workunit | 31546096 |
| Created | 12 Dec 2025, 10:52:49 UTC |
| Sent | 12 Dec 2025, 10:54:53 UTC |
| Report deadline | 17 Dec 2025, 10:54:53 UTC |
| Received | 17 Dec 2025, 20:10:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 631502 |
| Run time | 1 days 9 hours 30 min 55 sec |
| CPU time | 1 days 8 hours 29 min 23 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 20,318.99 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 455.21 MB |
| Peak swap size | 9.53 GB |
| Peak disk usage | 4.35 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:03:08 (16404): wrapper (7.9.26016): starting
20:03:08 (16404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A30_0.pdb
QB_A41_A30_0.xml
QB_A41_A30_equil.pdb
QB_A41_A30.inpcrd
QB_A41_A30_input.yaml
QB_A41_A30_mdlambda.pdb
QB_A41_A30_min.pdb
QB_A41_A30_npt.pdb
QB_A41_A30.pdb
QB_A41_A30.prmtop
QB_A41_A30_sys.xml
QB_A41_A30_therm.pdb
run.bat
run.sh
20:03:10 (16404): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:03:10 (16404): 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\2\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\2\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) : {3835285} normal block at 0x0000014EA120D750, 8 bytes long.
Data: < N > 00 00 C3 A2 4E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x0000014EA12ED9F0, 1080 bytes long.
Data: < Z ` > 94 5A 00 00 CD CD CD CD 60 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000014EA120FB60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:18:33 (6552): wrapper (7.9.26016): starting
14:18:33 (6552): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849968} normal block at 0x000001CF9D6BD930, 8 bytes long.
Data: < c > 00 00 63 9D CF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x000001CF9D79D9F0, 1080 bytes long.
Data: <dT T > 64 54 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001CF9D6BFB60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:37:00 (20040): wrapper (7.9.26016): starting
16:37:00 (20040): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849968} normal block at 0x0000028DF254D480, 8 bytes long.
Data: < Q > 00 00 51 F2 8D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x0000028DF41B6650, 1080 bytes long.
Data: < a ( > E8 61 00 00 CD CD CD CD 28 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000028DF254FB60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:51:23 (18004): wrapper (7.9.26016): starting
20:51:23 (18004): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849968} normal block at 0x000001CD374CD7F0, 8 bytes long.
Data: < F7 > 00 00 46 37 CD 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x000001CD375AD9F0, 1080 bytes long.
Data: < > C4 0F 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001CD374CFB60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:37:51 (11964): wrapper (7.9.26016): starting
07:37:51 (11964): 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\2\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
08:46:03 (11964): C:/Windows/system32/cmd.exe exited; CPU time 3858.937500
08:46:03 (11964): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 41869844 bytes.
Dumping objects ->
{3850057} normal block at 0x000001A096421C90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850046} normal block at 0x000001A096421050, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850035} normal block at 0x000001A096421A60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850024} normal block at 0x000001A096421590, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850013} normal block at 0x000001A096421BB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849982} normal block at 0x000001A0964CC570, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849971} normal block at 0x000001A09652DDF0, 102 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) : {3849968} normal block at 0x000001A09490D3E0, 8 bytes long.
Data: < …”  > 00 00 85 94 A0 01 00 00
{3849288} normal block at 0x000001A09652D920, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848632} normal block at 0x000001A09490D610, 8 bytes long.
Data: <`ð ”  > 60 F0 90 94 A0 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001A09490FB60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A0948F5D20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001A094905DD0, 16 bytes long.
Data: <H!‘”  > 48 21 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A0949056A0, 16 bytes long.
Data: < !‘”  > 20 21 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A09490B6E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001A094905E20, 16 bytes long.
Data: <ø ‘”  > F8 20 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A094905150, 16 bytes long.
Data: <Ð ‘”  > D0 20 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A094905100, 16 bytes long.
Data: <¨ ‘”  > A8 20 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A094905330, 16 bytes long.
Data: < ‘”  > 80 20 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A094909EE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001A094905290, 16 bytes long.
Data: <¸\ ”  > B8 5C 8F 94 A0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A09490B320, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001A094905BF0, 16 bytes long.
Data: < \ ”  > 90 5C 8F 94 A0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A094905CE0, 16 bytes long.
Data: <h\ ”  > 68 5C 8F 94 A0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A094905BA0, 16 bytes long.
Data: <@\ ”  > 40 5C 8F 94 A0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A094905B00, 16 bytes long.
Data: < \ ”  > 18 5C 8F 94 A0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A09490D840, 16 bytes long.
Data: <ð[ ”  > F0 5B 8F 94 A0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A09490D890, 16 bytes long.
Data: <È[ ”  > C8 5B 8F 94 A0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A09490BF80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001A09490D7F0, 16 bytes long.
Data: < [ ”  > A0 5B 8F 94 A0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A0948F5BA0, 320 bytes long.
Data: <ð× ”  ¿ ”  > F0 D7 90 94 A0 01 00 00 80 BF 90 94 A0 01 00 00
{270} normal block at 0x000001A09490D2A0, 16 bytes long.
Data: <` ‘”  > 60 20 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A09490D750, 16 bytes long.
Data: <8 ‘”  > 38 20 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A09490BCE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001A09490D7A0, 16 bytes long.
Data: < ‘”  > 10 20 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A09490B7A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001A09490D700, 16 bytes long.
Data: <X ‘”  > 58 1F 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A09490D390, 16 bytes long.
Data: <0 ‘”  > 30 1F 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A09490D570, 16 bytes long.
Data: < ‘”  > 08 1F 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A09490D6B0, 16 bytes long.
Data: <à ‘”  > E0 1E 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A09490D980, 16 bytes long.
Data: <¸ ‘”  > B8 1E 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A09490D520, 16 bytes long.
Data: < ‘”  > 90 1E 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A09490D930, 16 bytes long.
Data: < ¡ ”  > 80 A1 90 94 A0 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A09490A180, 40 bytes long.
Data: <0Ù ”  pÅL–  > 30 D9 90 94 A0 01 00 00 70 C5 4C 96 A0 01 00 00
{256} normal block at 0x000001A09490D250, 16 bytes long.
Data: <p ‘”  > 70 1E 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001A09490D480, 16 bytes long.
Data: <H ‘”  > 48 1E 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001A09490B2C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001A09490D340, 16 bytes long.
Data: < ‘”  > 20 1E 91 94 A0 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001A094911E20, 992 bytes long.
Data: <@Ó ”  À² ”  > 40 D3 90 94 A0 01 00 00 C0 B2 90 94 A0 01 00 00
{88} normal block at 0x000001A09490B9E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001A094904F20, 16 bytes long.
Data: <pž ”  > 70 9E 90 94 A0 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001A094909E70, 40 bytes long.
Data: < O ”  ๠”  > 20 4F 90 94 A0 01 00 00 E0 B9 90 94 A0 01 00 00
{65} normal block at 0x000001A094905C90, 16 bytes long.
Data: < êà ÷ > 80 EA C3 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A0949052E0, 16 bytes long.
Data: <@éà ÷ > 40 E9 C3 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A094905D80, 16 bytes long.
Data: <øWÀ ÷ > F8 57 C0 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A094905060, 16 bytes long.
Data: <ØWÀ ÷ > D8 57 C0 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A094905470, 16 bytes long.
Data: <P À ÷ > 50 04 C0 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A0949058D0, 16 bytes long.
Data: <0 À ÷ > 30 04 C0 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A094905830, 16 bytes long.
Data: <à À ÷ > E0 02 C0 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001A0949057E0, 16 bytes long.
Data: < À ÷ > 10 04 C0 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001A094905420, 16 bytes long.
Data: <p À ÷ > 70 04 C0 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001A094905970, 16 bytes long.
Data: < À¾ ÷ > 18 C0 BE 1B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra