Task 38596009
| Name | p38_A26_A21_r0_4-QUICO_ATM_GAFF2_LOMAP_P38_2-5-6-RND1421_2 |
| Workunit | 31552107 |
| Created | 4 Mar 2026, 1:01:21 UTC |
| Sent | 4 Mar 2026, 1:01:23 UTC |
| Report deadline | 9 Mar 2026, 1:01:23 UTC |
| Received | 6 Mar 2026, 14:46:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 610900 |
| Run time | 2 days 11 hours 36 min 3 sec |
| CPU time | 2 days 6 hours 42 min 47 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,991.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.21 GB |
| Peak swap size | 9.91 GB |
| Peak disk usage | 4.59 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
20:03:25 (30808): wrapper (7.9.26016): starting
20:03:25 (30808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A21_0.pdb
QB_A26_A21_0.xml
QB_A26_A21_equil.pdb
QB_A26_A21.inpcrd
QB_A26_A21_input.yaml
QB_A26_A21_mdlambda.pdb
QB_A26_A21_min.pdb
QB_A26_A21_npt.pdb
QB_A26_A21.pdb
QB_A26_A21.prmtop
QB_A26_A21_sys.xml
QB_A26_A21_therm.pdb
run.bat
run.sh
20:03:26 (30808): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:03:26 (30808): 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\1\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\1\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) : {3835412} normal block at 0x000001F07A3FD810, 8 bytes long.
Data: < z > 00 00 92 7A F0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001F07A3EEB70, 1080 bytes long.
Data: < > 80 BD 00 00 CD CD CD CD 9C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F07A3F6590, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:14:00 (38248): wrapper (7.9.26016): starting
13:14:00 (38248): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850095} normal block at 0x00000233804DD460, 8 bytes long.
Data: < 3 > 00 00 9B 80 33 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x00000233804CD630, 1080 bytes long.
Data: < > 0C 93 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000233804D0B60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:25:09 (51352): wrapper (7.9.26016): starting
14:25:09 (51352): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850095} normal block at 0x000002252D7CD890, 8 bytes long.
Data: < $/% > 00 00 24 2F 25 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x000002252F4BDFB0, 1080 bytes long.
Data: < > E4 BD 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002252D7C0DE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:35:20 (36368): wrapper (7.9.26016): starting
14:35:20 (36368): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850095} normal block at 0x0000022B7CEBD960, 8 bytes long.
Data: < |+ > 00 00 E5 7C 2B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x0000022B7CEAD630, 1080 bytes long.
Data: < r > F0 72 00 00 CD CD CD CD E8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022B7CEB1560, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:46:46 (12764): wrapper (7.9.26016): starting
19:46:46 (12764): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850095} normal block at 0x00000228F056D500, 8 bytes long.
Data: < J ( > 00 00 4A F0 28 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x00000228F055D630, 1080 bytes long.
Data: < > EC 08 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000228F0561420, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:56:52 (57356): wrapper (7.9.26016): starting
19:56:52 (57356): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850095} normal block at 0x0000025DB6B2DCD0, 8 bytes long.
Data: < ] > 00 00 AD B6 5D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x0000025DB6B1D630, 1080 bytes long.
Data: <Tg > 54 67 00 00 CD CD CD CD CC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025DB6B20CA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:23:49 (26484): wrapper (7.9.26016): starting
23:23:49 (26484): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850095} normal block at 0x000001C628E2D2D0, 8 bytes long.
Data: < ( > 00 00 DF 28 C6 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x000001C628E1D630, 1080 bytes long.
Data: < > C0 D0 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C628E21420, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:34:51 (41516): wrapper (7.9.26016): starting
23:34:51 (41516): 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\1\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
09:45:12 (41516): C:/Windows/system32/cmd.exe exited; CPU time 33580.406250
09:45:12 (41516): 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: 877646338 bytes.
Dumping objects ->
{3850183} normal block at 0x0000025109734A80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850172} normal block at 0x00000251097349A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850161} normal block at 0x0000025109734850, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850150} normal block at 0x0000025109734CB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850139} normal block at 0x0000025109734F50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850108} normal block at 0x000002510B51B440, 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) : {3850095} normal block at 0x000002510972D5C0, 8 bytes long.
Data: < m Q > 00 00 6D 09 51 02 00 00
{3848642} normal block at 0x000002510972D1B0, 8 bytes long.
Data: <°GZ Q > B0 47 5A 0B 51 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025109720B60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000251097222F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000251097359B0, 16 bytes long.
Data: <Hgs Q > 48 67 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000025109735EB0, 16 bytes long.
Data: < gs Q > 20 67 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000025109731530, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000025109735960, 16 bytes long.
Data: <øfs Q > F8 66 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000025109735870, 16 bytes long.
Data: <Ðfs Q > D0 66 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000025109735E60, 16 bytes long.
Data: <¨fs Q > A8 66 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000025109735910, 16 bytes long.
Data: < fs Q > 80 66 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000025109734D90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000025109735690, 16 bytes long.
Data: <Híq Q > 48 ED 71 09 51 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000025109730E70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000025109735E10, 16 bytes long.
Data: < íq Q > 20 ED 71 09 51 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000025109735AF0, 16 bytes long.
Data: <øìq Q > F8 EC 71 09 51 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025109735640, 16 bytes long.
Data: <Ðìq Q > D0 EC 71 09 51 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000251097355A0, 16 bytes long.
Data: <¨ìq Q > A8 EC 71 09 51 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000025109735B40, 16 bytes long.
Data: < ìq Q > 80 EC 71 09 51 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000251097354B0, 16 bytes long.
Data: <Xìq Q > 58 EC 71 09 51 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025109730ED0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000025109735820, 16 bytes long.
Data: <0ìq Q > 30 EC 71 09 51 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002510971EC30, 320 bytes long.
Data: < Xs Q Ð s Q > 20 58 73 09 51 02 00 00 D0 0E 73 09 51 02 00 00
{275} normal block at 0x0000025109735500, 16 bytes long.
Data: <`fs Q > 60 66 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000025109736180, 16 bytes long.
Data: <8fs Q > 38 66 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000251097314D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000025109735460, 16 bytes long.
Data: < fs Q > 10 66 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000025109730BD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000251097357D0, 16 bytes long.
Data: <Xes Q > 58 65 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000025109735DC0, 16 bytes long.
Data: <0es Q > 30 65 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000251097356E0, 16 bytes long.
Data: < es Q > 08 65 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000251097362C0, 16 bytes long.
Data: <àds Q > E0 64 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000251097361D0, 16 bytes long.
Data: <¸ds Q > B8 64 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000251097355F0, 16 bytes long.
Data: < ds Q > 90 64 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000025109735D70, 16 bytes long.
Data: <pNs Q > 70 4E 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000025109734E70, 40 bytes long.
Data: <p]s Q @´Q Q > 70 5D 73 09 51 02 00 00 40 B4 51 0B 51 02 00 00
{261} normal block at 0x00000251097363B0, 16 bytes long.
Data: <pds Q > 70 64 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000251097358C0, 16 bytes long.
Data: <Hds Q > 48 64 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000025109731710, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000025109736220, 16 bytes long.
Data: < ds Q > 20 64 73 09 51 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000025109736420, 992 bytes long.
Data: < bs Q s Q > 20 62 73 09 51 02 00 00 10 17 73 09 51 02 00 00
{93} normal block at 0x0000025109730AB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002510972CF80, 16 bytes long.
Data: < Þq Q > 90 DE 71 09 51 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002510971DE90, 40 bytes long.
Data: < Ïr Q ° s Q > 80 CF 72 09 51 02 00 00 B0 0A 73 09 51 02 00 00
{70} normal block at 0x000002510972DED0, 16 bytes long.
Data: < êlD÷ > 80 EA 6C 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002510972D0C0, 16 bytes long.
Data: <@élD÷ > 40 E9 6C 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002510972D980, 16 bytes long.
Data: <øWiD÷ > F8 57 69 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002510972DA20, 16 bytes long.
Data: <ØWiD÷ > D8 57 69 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002510972D890, 16 bytes long.
Data: <P iD÷ > 50 04 69 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002510972DCF0, 16 bytes long.
Data: <0 iD÷ > 30 04 69 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002510972D570, 16 bytes long.
Data: <à iD÷ > E0 02 69 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002510972DBB0, 16 bytes long.
Data: < iD÷ > 10 04 69 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002510972D520, 16 bytes long.
Data: <p iD÷ > 70 04 69 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002510972D250, 16 bytes long.
Data: < ÀgD÷ > 18 C0 67 44 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra