Task 38581977
| Name | PFKFB3_A12_A20_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND4146_1 |
| Workunit | 31545614 |
| Created | 12 Dec 2025, 18:13:34 UTC |
| Sent | 12 Dec 2025, 18:13:37 UTC |
| Report deadline | 17 Dec 2025, 18:13:37 UTC |
| Received | 13 Dec 2025, 19:59:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 622154 |
| Run time | 5 hours 55 min 33 sec |
| CPU time | 5 hours 34 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,723.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 768.67 MB |
| Peak swap size | 6.98 GB |
| Peak disk usage | 4.97 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:56:56 (205700): wrapper (7.9.26016): starting
15:56:56 (205700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A20_0.pdb
QB_A12_A20_0.xml
QB_A12_A20_equil.pdb
QB_A12_A20.inpcrd
QB_A12_A20_input.yaml
QB_A12_A20_mdlambda.pdb
QB_A12_A20_min.pdb
QB_A12_A20_npt.pdb
QB_A12_A20.pdb
QB_A12_A20.prmtop
QB_A12_A20_sys.xml
QB_A12_A20_therm.pdb
run.bat
run.sh
15:56:58 (205700): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:56:58 (205700): 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) : {3835198} normal block at 0x000002011BB2E640, 8 bytes long.
Data: < > 00 00 AC 1B 01 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002011D825AD0, 1080 bytes long.
Data: <P L > 50 F6 02 00 CD CD CD CD 4C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002011BB21730, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:22:08 (90392): wrapper (7.9.26016): starting
18:22:08 (90392): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849881} normal block at 0x00000261932CDD30, 8 bytes long.
Data: < ( a > 00 00 28 93 61 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x0000026194FF5930, 1080 bytes long.
Data: < J \ > D4 4A 03 00 CD CD CD CD 5C 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000261932C1520, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:19:21 (302672): wrapper (7.9.26016): starting
08:19:21 (302672): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849881} normal block at 0x00000251E05DE9D0, 8 bytes long.
Data: < Q > 00 00 9C E0 51 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x00000251E05CDD70, 1080 bytes long.
Data: < > D0 A8 04 00 CD CD CD CD 94 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000251E05D1660, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:21:19 (317772): wrapper (7.9.26016): starting
10:21:19 (317772): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849881} normal block at 0x000002BDE00EE2E0, 8 bytes long.
Data: < I > 00 00 49 E0 BD 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x000002BDE1D159A0, 1080 bytes long.
Data: <d > 64 D9 04 00 CD CD CD CD B4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002BDE00E1530, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:18:02 (329372): wrapper (7.9.26016): starting
12:18:02 (329372): 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\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
12:56:03 (329372): C:/Windows/system32/cmd.exe exited; CPU time 2101.265625
12:56:03 (329372): 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: 42817870 bytes.
Dumping objects ->
{3849969} normal block at 0x000001DBAEEB5750, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849958} normal block at 0x000001DBAEEB56E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849947} normal block at 0x000001DBAEEB5DE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849936} normal block at 0x000001DBAEEB5D70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849925} normal block at 0x000001DBAEEB5BB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849894} normal block at 0x000001DBB0C9B190, 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) : {3849881} normal block at 0x000001DBAEEAE960, 8 bytes long.
Data: < 7¯Û > 00 00 37 AF DB 01 00 00
{3848644} normal block at 0x000001DBAEEADBF0, 8 bytes long.
Data: < YÏ°Û > A0 59 CF B0 DB 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DBAEEA17A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001DBAEEA29A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001DBAEEB6B10, 16 bytes long.
Data: <Øuë®Û > D8 75 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DBAEEB6AC0, 16 bytes long.
Data: <°uë®Û > B0 75 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DBAEEB0520, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001DBAEEB6E30, 16 bytes long.
Data: < uë®Û > 88 75 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DBAEEB6A70, 16 bytes long.
Data: <`uë®Û > 60 75 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DBAEEB6980, 16 bytes long.
Data: <8uë®Û > 38 75 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DBAEEB6A20, 16 bytes long.
Data: < uë®Û > 10 75 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DBAEEB5C90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001DBAEEB6D90, 16 bytes long.
Data: <¨ ê®Û > A8 0D EA AE DB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DBAEEB0E80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001DBAEEB68E0, 16 bytes long.
Data: < ê®Û > 80 0D EA AE DB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DBAEEB71A0, 16 bytes long.
Data: <X ê®Û > 58 0D EA AE DB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DBAEEB69D0, 16 bytes long.
Data: <0 ê®Û > 30 0D EA AE DB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DBAEEB6D40, 16 bytes long.
Data: < ê®Û > 08 0D EA AE DB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DBAEEB6CF0, 16 bytes long.
Data: <à ê®Û > E0 0C EA AE DB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DBAEEB6430, 16 bytes long.
Data: <¸ ê®Û > B8 0C EA AE DB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DBAEEB0A60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001DBAEEB7100, 16 bytes long.
Data: < ê®Û > 90 0C EA AE DB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DBAEEA0C90, 320 bytes long.
Data: < që®Û ` ë®Û > 00 71 EB AE DB 01 00 00 60 0A EB AE DB 01 00 00
{276} normal block at 0x000001DBAEEB6930, 16 bytes long.
Data: <ðtë®Û > F0 74 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DBAEEB66B0, 16 bytes long.
Data: <Ètë®Û > C8 74 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DBAEEB0C40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001DBAEEB6CA0, 16 bytes long.
Data: < të®Û > A0 74 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DBAEEB0A00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001DBAEEB62F0, 16 bytes long.
Data: <èsë®Û > E8 73 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DBAEEB6390, 16 bytes long.
Data: <Àsë®Û > C0 73 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DBAEEB6C00, 16 bytes long.
Data: < së®Û > 98 73 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DBAEEB7150, 16 bytes long.
Data: <psë®Û > 70 73 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DBAEEB6C50, 16 bytes long.
Data: <Hsë®Û > 48 73 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DBAEEB7060, 16 bytes long.
Data: < së®Û > 20 73 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DBAEEB6890, 16 bytes long.
Data: < Yë®Û > 80 59 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DBAEEB5980, 40 bytes long.
Data: < hë®Û ±É°Û > 90 68 EB AE DB 01 00 00 90 B1 C9 B0 DB 01 00 00
{262} normal block at 0x000001DBAEEB6FC0, 16 bytes long.
Data: < së®Û > 00 73 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DBAEEB67A0, 16 bytes long.
Data: <Ørë®Û > D8 72 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DBAEEB02E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001DBAEEB6DE0, 16 bytes long.
Data: <°rë®Û > B0 72 EB AE DB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DBAEEB72B0, 992 bytes long.
Data: <àmë®Û à ë®Û > E0 6D EB AE DB 01 00 00 E0 02 EB AE DB 01 00 00
{94} normal block at 0x000001DBAEEB1120, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001DBAEEAE140, 16 bytes long.
Data: <àëé®Û > E0 EB E9 AE DB 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001DBAEE9EBE0, 40 bytes long.
Data: <@áê®Û ë®Û > 40 E1 EA AE DB 01 00 00 20 11 EB AE DB 01 00 00
{71} normal block at 0x000001DBAEEAE820, 16 bytes long.
Data: < êxÃ÷ > 80 EA 78 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DBAEEAE780, 16 bytes long.
Data: <@éxÃ÷ > 40 E9 78 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DBAEEAE730, 16 bytes long.
Data: <øWuÃ÷ > F8 57 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DBAEEADC40, 16 bytes long.
Data: <ØWuÃ÷ > D8 57 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DBAEEADE70, 16 bytes long.
Data: <P uÃ÷ > 50 04 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DBAEEADE20, 16 bytes long.
Data: <0 uÃ÷ > 30 04 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DBAEEAE6E0, 16 bytes long.
Data: <à uÃ÷ > E0 02 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DBAEEAE0F0, 16 bytes long.
Data: < uÃ÷ > 10 04 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DBAEEADB00, 16 bytes long.
Data: <p uÃ÷ > 70 04 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DBAEEADA10, 16 bytes long.
Data: < ÀsÃ÷ > 18 C0 73 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra