Task 38607765
| Name | p38_A08_A31_r0_1-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND2267_2 |
| Workunit | 31555987 |
| Created | 14 Apr 2026, 13:38:01 UTC |
| Sent | 14 Apr 2026, 13:38:21 UTC |
| Report deadline | 19 Apr 2026, 13:38:21 UTC |
| Received | 14 Apr 2026, 21:27:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647298 |
| Run time | 2 hours 33 min 19 sec |
| CPU time | 2 hours 30 min 35 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 46,388.05 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 675.59 MB |
| Peak swap size | 6.91 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:40:54 (78096): wrapper (7.9.26016): starting
09:40:54 (78096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
09:40:55 (78096): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:40:55 (78096): 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.
11:00:56 (24928): wrapper (7.9.26016): starting
11:00:56 (24928): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\1\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1865} normal block at 0x000001F0BA7271D0, 8 bytes long.
Data: < > 00 00 B0 BA F0 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001F0BA727A30, 1080 bytes long.
Data: <$| > 24 7C 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
16:08:47 (42316): wrapper (7.9.26016): starting
16:08:47 (42316): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\1\tmp existe d‚j….
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
17:26:54 (42316): C:/Windows/system32/cmd.exe exited; CPU time 4604.234375
17:26:54 (42316): 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: 106460050 bytes.
Dumping objects ->
{1954} normal block at 0x000001CAC5AF3ED0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1943} normal block at 0x000001CAC5AF3E60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1932} normal block at 0x000001CAC5AF3DF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1921} normal block at 0x000001CAC5AF4100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1910} normal block at 0x000001CAC5AF4250, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1879} normal block at 0x000001CAC5ADF2C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1868} normal block at 0x000001CAC5ADB6A0, 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) : {1865} normal block at 0x000001CAC5AF5A80, 8 bytes long.
Data: < > 00 00 09 C6 CA 01 00 00
{1064} normal block at 0x000001CAC5ADD400, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{309} normal block at 0x000001CAC5AF5C60, 8 bytes long.
Data: < l > D0 6C AF C5 CA 01 00 00
{300} normal block at 0x000001CAC5AE2290, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001CAC5AF62A0, 16 bytes long.
Data: < k > D8 6B AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CAC5AF5990, 16 bytes long.
Data: < k > B0 6B AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CAC5AEFA80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001CAC5AF5940, 16 bytes long.
Data: < k > 88 6B AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CAC5AF58F0, 16 bytes long.
Data: <`k > 60 6B AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CAC5AF6840, 16 bytes long.
Data: <8k > 38 6B AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CAC5AF67F0, 16 bytes long.
Data: < k > 10 6B AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CAC5AF4170, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001CAC5AF5B70, 16 bytes long.
Data: < > D8 08 AE C5 CA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CAC5AEF8A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001CAC5AF6660, 16 bytes long.
Data: < > B0 08 AE C5 CA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CAC5AF6340, 16 bytes long.
Data: < > 88 08 AE C5 CA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CAC5AF67A0, 16 bytes long.
Data: <` > 60 08 AE C5 CA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CAC5AF6570, 16 bytes long.
Data: <8 > 38 08 AE C5 CA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CAC5AF6750, 16 bytes long.
Data: < > 10 08 AE C5 CA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CAC5AF6700, 16 bytes long.
Data: < > E8 07 AE C5 CA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CAC5AEF600, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001CAC5AF5C10, 16 bytes long.
Data: < > C0 07 AE C5 CA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CAC5AE07C0, 320 bytes long.
Data: < \ > 10 5C AF C5 CA 01 00 00 00 F6 AE C5 CA 01 00 00
{279} normal block at 0x000001CAC5AF6250, 16 bytes long.
Data: < j > F0 6A AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CAC5AF6200, 16 bytes long.
Data: < j > C8 6A AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CAC5AEF960, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001CAC5AF6070, 16 bytes long.
Data: < j > A0 6A AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CAC5AEFDE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001CAC5AF64D0, 16 bytes long.
Data: < i > E8 69 AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CAC5AF5EE0, 16 bytes long.
Data: < i > C0 69 AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CAC5AF61B0, 16 bytes long.
Data: < i > 98 69 AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CAC5AF5E90, 16 bytes long.
Data: <pi > 70 69 AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CAC5AF6610, 16 bytes long.
Data: <Hi > 48 69 AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CAC5AF62F0, 16 bytes long.
Data: < i > 20 69 AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CAC5AF5E40, 16 bytes long.
Data: < @ > 90 40 AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CAC5AF4090, 40 bytes long.
Data: <@^ > 40 5E AF C5 CA 01 00 00 C0 F2 AD C5 CA 01 00 00
{265} normal block at 0x000001CAC5AF6160, 16 bytes long.
Data: < i > 00 69 AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CAC5AF5B20, 16 bytes long.
Data: < h > D8 68 AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CAC5AEF840, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001CAC5AF5BC0, 16 bytes long.
Data: < h > B0 68 AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CAC5AF68B0, 992 bytes long.
Data: < [ @ > C0 5B AF C5 CA 01 00 00 40 F8 AE C5 CA 01 00 00
{97} normal block at 0x000001CAC5AEFE40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001CAC5AEDCB0, 16 bytes long.
Data: < = > 80 3D AF C5 CA 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001CAC5AF3D80, 40 bytes long.
Data: < @ > B0 DC AE C5 CA 01 00 00 40 FE AE C5 CA 01 00 00
{74} normal block at 0x000001CAC5AED8A0, 16 bytes long.
Data: < + > 80 EA D2 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001CAC5AED710, 16 bytes long.
Data: <@ + > 40 E9 D2 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001CAC5AED530, 16 bytes long.
Data: < W + > F8 57 CF 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CAC5AED7B0, 16 bytes long.
Data: < W + > D8 57 CF 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CAC5AEDEE0, 16 bytes long.
Data: <P + > 50 04 CF 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CAC5AEE0C0, 16 bytes long.
Data: <0 + > 30 04 CF 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CAC5AEDE90, 16 bytes long.
Data: < + > E0 02 CF 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CAC5AEE020, 16 bytes long.
Data: < + > 10 04 CF 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CAC5AEDE40, 16 bytes long.
Data: <p + > 70 04 CF 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CAC5AED4E0, 16 bytes long.
Data: < + > 18 C0 CD 2B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra