Task 38641210
| Name | MCL1_RE_A33_A38_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-5-6-RND6592_0 |
| Workunit | 31588427 |
| Created | 2 May 2026, 9:36:26 UTC |
| Sent | 2 May 2026, 9:36:33 UTC |
| Report deadline | 7 May 2026, 9:36:33 UTC |
| Received | 2 May 2026, 22:09:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642492 |
| Run time | 2 hours 1 min 25 sec |
| CPU time | 1 hours 37 min 11 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 46,388.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 514.84 MB |
| Peak swap size | 8.17 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:08:53 (22608): wrapper (7.9.26016): starting
22:08:53 (22608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A38_0.pdb
QB_A33_A38_0.xml
QB_A33_A38.inpcrd
QB_A33_A38_input.yaml
QB_A33_A38.pdb
QB_A33_A38.prmtop
QB_A33_A38_sys.xml
run.bat
run.sh
22:08:54 (22608): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:08:54 (22608): 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\3\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\3\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.
tar: run.log: file changed as we read it
00:09:40 (22608): C:/Windows/system32/cmd.exe exited; CPU time 5831.453125
00:09:40 (22608): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 107471099 bytes.
Dumping objects ->
{3835298} normal block at 0x000001F6B3A93CE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000001F6B1DA4F10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000001F6B1DA4EA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835265} normal block at 0x000001F6B1DA5530, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000001F6B1DA5450, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835223} normal block at 0x000001F6B3A36DA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x000001F6B1D8E520, 235 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) : {3835209} normal block at 0x000001F6B1D9DC40, 8 bytes long.
Data: < ²ö > 00 00 17 B2 F6 01 00 00
{3834587} normal block at 0x000001F6B1D8E7D0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001F6B1D9DFB0, 8 bytes long.
Data: <0ᔳö > 30 E1 94 B3 F6 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F6B1D91100, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F6B1D92070, 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 0x000001F6B1DA5BD0, 16 bytes long.
Data: <(mÚ±ö > 28 6D DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F6B1DA65D0, 16 bytes long.
Data: < mÚ±ö > 00 6D DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F6B1DA1A50, 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 0x000001F6B1DA6350, 16 bytes long.
Data: <ØlÚ±ö > D8 6C DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F6B1DA6030, 16 bytes long.
Data: <°lÚ±ö > B0 6C DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F6B1DA5FE0, 16 bytes long.
Data: < lÚ±ö > 88 6C DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F6B1DA6300, 16 bytes long.
Data: <`lÚ±ö > 60 6C DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F6B1DA5060, 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 0x000001F6B1DA5B80, 16 bytes long.
Data: <¨ôرö > A8 F4 D8 B1 F6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F6B1DA1D50, 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 0x000001F6B1DA5F40, 16 bytes long.
Data: < ôرö > 80 F4 D8 B1 F6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F6B1DA5B30, 16 bytes long.
Data: <Xôرö > 58 F4 D8 B1 F6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F6B1DA6260, 16 bytes long.
Data: <0ôرö > 30 F4 D8 B1 F6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F6B1DA5EA0, 16 bytes long.
Data: < ôرö > 08 F4 D8 B1 F6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F6B1DA5E50, 16 bytes long.
Data: <àóرö > E0 F3 D8 B1 F6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F6B1DA5E00, 16 bytes long.
Data: <¸óرö > B8 F3 D8 B1 F6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F6B1DA1CF0, 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 0x000001F6B1DA61C0, 16 bytes long.
Data: < óرö > 90 F3 D8 B1 F6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F6B1D8F390, 320 bytes long.
Data: <ÀaÚ±ö ð Ú±ö > C0 61 DA B1 F6 01 00 00 F0 1C DA B1 F6 01 00 00
{275} normal block at 0x000001F6B1DA5EF0, 16 bytes long.
Data: <@lÚ±ö > 40 6C DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F6B1DA5D60, 16 bytes long.
Data: < lÚ±ö > 18 6C DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F6B1DA1090, 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 0x000001F6B1DA6760, 16 bytes long.
Data: <ðkÚ±ö > F0 6B DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F6B1DA1C30, 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 0x000001F6B1DA5A90, 16 bytes long.
Data: <8kÚ±ö > 38 6B DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F6B1DA6120, 16 bytes long.
Data: < kÚ±ö > 10 6B DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F6B1DA62B0, 16 bytes long.
Data: <èjÚ±ö > E8 6A DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F6B1DA66C0, 16 bytes long.
Data: <ÀjÚ±ö > C0 6A DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F6B1DA5F90, 16 bytes long.
Data: < jÚ±ö > 98 6A DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F6B1DA6670, 16 bytes long.
Data: <pjÚ±ö > 70 6A DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F6B1DA5CC0, 16 bytes long.
Data: <ÐPÚ±ö > D0 50 DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F6B1DA50D0, 40 bytes long.
Data: <À\Ú±ö  m£³ö > C0 5C DA B1 F6 01 00 00 A0 6D A3 B3 F6 01 00 00
{261} normal block at 0x000001F6B1DA5AE0, 16 bytes long.
Data: <PjÚ±ö > 50 6A DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F6B1DA6490, 16 bytes long.
Data: <(jÚ±ö > 28 6A DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F6B1DA19F0, 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 0x000001F6B1DA6210, 16 bytes long.
Data: < jÚ±ö > 00 6A DA B1 F6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F6B1DA6A00, 992 bytes long.
Data: < bÚ±ö ð Ú±ö > 10 62 DA B1 F6 01 00 00 F0 19 DA B1 F6 01 00 00
{93} normal block at 0x000001F6B1DA1E10, 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 0x000001F6B1D9DF60, 16 bytes long.
Data: <°áرö > B0 E1 D8 B1 F6 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F6B1D8E1B0, 40 bytes long.
Data: <`ßÙ±ö Ú±ö > 60 DF D9 B1 F6 01 00 00 10 1E DA B1 F6 01 00 00
{70} normal block at 0x000001F6B1D9DF10, 16 bytes long.
Data: < êÆéö > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F6B1D9DD30, 16 bytes long.
Data: <@éÆéö > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F6B1D9DA60, 16 bytes long.
Data: <øWÃéö > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F6B1D9D740, 16 bytes long.
Data: <ØWÃéö > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F6B1D9DBF0, 16 bytes long.
Data: <P Ãéö > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F6B1D9E140, 16 bytes long.
Data: <0 Ãéö > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F6B1D9D650, 16 bytes long.
Data: <à Ãéö > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F6B1D9DA10, 16 bytes long.
Data: < Ãéö > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F6B1D9D880, 16 bytes long.
Data: <p Ãéö > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F6B1D9DDD0, 16 bytes long.
Data: < ÀÁéö > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra