Task 38599661
| Name | TYK2_A11_A08_r0_3-QUICO_ATM_GAFF2_NAGL_TYK2-2-5-RND3412_1 |
| Workunit | 31554526 |
| Created | 8 Apr 2026, 19:58:53 UTC |
| Sent | 8 Apr 2026, 19:59:01 UTC |
| Report deadline | 13 Apr 2026, 19:59:01 UTC |
| Received | 9 Apr 2026, 11:13:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 621752 |
| Run time | 8 hours 16 min 43 sec |
| CPU time | 7 hours 4 min 2 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,492.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 6.44 GB |
| Peak swap size | 6.94 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:16:22 (152016): wrapper (7.9.26016): starting
03:16:22 (152016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A08_0.pdb
QB_A11_A08_0.xml
QB_A11_A08.inpcrd
QB_A11_A08_input.yaml
QB_A11_A08.pdb
QB_A11_A08.prmtop
QB_A11_A08_sys.xml
run.bat
run.sh
03:16:25 (152016): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:16:25 (152016): 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\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\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) : {3835558} normal block at 0x0000021BD5FAE980, 8 bytes long.
Data: < > 00 00 F1 D5 1B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x0000021BD7CB4D80, 1080 bytes long.
Data: <hK , > 68 4B 02 00 CD CD CD CD 2C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000021BD5FA0DB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:10:35 (171052): wrapper (7.9.26016): starting
12:10:35 (171052): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\BOINC\slots\1\tmp" existiert bereits.
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
13:11:38 (171052): C:/Windows/system32/cmd.exe exited; CPU time 3389.125000
13:11:38 (171052): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 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: 83518602 bytes.
Dumping objects ->
{1986} normal block at 0x000001A9C4EDF7B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1975} normal block at 0x000001A9C4EF52D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1964} normal block at 0x000001A9C4EF5110, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1953} normal block at 0x000001A9C4EF4FC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1942} normal block at 0x000001A9C4EF5030, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1911} normal block at 0x000001A9C4EE07D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1900} normal block at 0x000001A9C4EDBE70, 140 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) : {1897} normal block at 0x000001A9C4EF72E0, 8 bytes long.
Data: < Q > 00 00 51 C5 A9 01 00 00
{1083} normal block at 0x000001A9C4EDDBD0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{312} normal block at 0x000001A9C4EF7740, 8 bytes long.
Data: <p| > 70 7C EF C4 A9 01 00 00
{303} normal block at 0x000001A9C4EE3000, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001A9C4EF76F0, 16 bytes long.
Data: <x{ > 78 7B EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001A9C4EF7290, 16 bytes long.
Data: <P{ > 50 7B EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001A9C4EF0360, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001A9C4EF6930, 16 bytes long.
Data: <({ > 28 7B EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A9C4EF7240, 16 bytes long.
Data: < { > 00 7B EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A9C4EF6DE0, 16 bytes long.
Data: < z > D8 7A EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A9C4EF6D90, 16 bytes long.
Data: < z > B0 7A EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A9C4EF4EE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001A9C4EF71F0, 16 bytes long.
Data: < > C8 FB ED C4 A9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A9C4EF0C60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001A9C4EF6E30, 16 bytes long.
Data: < > A0 FB ED C4 A9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A9C4EF71A0, 16 bytes long.
Data: <x > 78 FB ED C4 A9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A9C4EF7100, 16 bytes long.
Data: <P > 50 FB ED C4 A9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A9C4EF6CF0, 16 bytes long.
Data: <( > 28 FB ED C4 A9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A9C4EF6ED0, 16 bytes long.
Data: < > 00 FB ED C4 A9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A9C4EF6CA0, 16 bytes long.
Data: < > D8 FA ED C4 A9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A9C4EF02A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001A9C4EF6D40, 16 bytes long.
Data: < > B0 FA ED C4 A9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A9C4EDFAB0, 320 bytes long.
Data: <@m > 40 6D EF C4 A9 01 00 00 A0 02 EF C4 A9 01 00 00
{282} normal block at 0x000001A9C4EF6C50, 16 bytes long.
Data: < z > 90 7A EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A9C4EF7380, 16 bytes long.
Data: <hz > 68 7A EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A9C4EF0720, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001A9C4EF6A70, 16 bytes long.
Data: <@z > 40 7A EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A9C4EF05A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001A9C4EF70B0, 16 bytes long.
Data: < y > 88 79 EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A9C4EF69D0, 16 bytes long.
Data: <`y > 60 79 EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A9C4EF6B60, 16 bytes long.
Data: <8y > 38 79 EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A9C4EF76A0, 16 bytes long.
Data: < y > 10 79 EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A9C4EF7150, 16 bytes long.
Data: < x > E8 78 EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A9C4EF6C00, 16 bytes long.
Data: < x > C0 78 EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A9C4EF6F70, 16 bytes long.
Data: <PO > 50 4F EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A9C4EF4F50, 40 bytes long.
Data: <po > 70 6F EF C4 A9 01 00 00 D0 07 EE C4 A9 01 00 00
{268} normal block at 0x000001A9C4EF7060, 16 bytes long.
Data: < x > A0 78 EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A9C4EF68E0, 16 bytes long.
Data: <xx > 78 78 EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A9C4EF0F60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001A9C4EF6B10, 16 bytes long.
Data: <Px > 50 78 EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A9C4EF7850, 992 bytes long.
Data: < k ` > 10 6B EF C4 A9 01 00 00 60 0F EF C4 A9 01 00 00
{100} normal block at 0x000001A9C4EF0300, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001A9C4EEE480, 16 bytes long.
Data: < N > 00 4E EF C4 A9 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001A9C4EF4E00, 40 bytes long.
Data: < > 80 E4 EE C4 A9 01 00 00 00 03 EF C4 A9 01 00 00
{77} normal block at 0x000001A9C4EEE250, 16 bytes long.
Data: < > 80 EA C6 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001A9C4EEEA70, 16 bytes long.
Data: <@ > 40 E9 C6 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001A9C4EEDFD0, 16 bytes long.
Data: < W > F8 57 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001A9C4EEE660, 16 bytes long.
Data: < W > D8 57 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001A9C4EEDF80, 16 bytes long.
Data: <P > 50 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A9C4EEE110, 16 bytes long.
Data: <0 > 30 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A9C4EEE610, 16 bytes long.
Data: < > E0 02 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A9C4EEE7F0, 16 bytes long.
Data: < > 10 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A9C4EEE0C0, 16 bytes long.
Data: <p > 70 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A9C4EEE1B0, 16 bytes long.
Data: < > 18 C0 C1 09 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra