Task 38603916
| Name | BACE_A31_A06_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND7952_0 |
| Workunit | 31558115 |
| Created | 11 Apr 2026, 7:12:23 UTC |
| Sent | 11 Apr 2026, 7:12:27 UTC |
| Report deadline | 16 Apr 2026, 7:12:27 UTC |
| Received | 11 Apr 2026, 17:30:12 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651881 |
| Run time | 9 hours 32 min 48 sec |
| CPU time | 9 hours 32 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,909.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 612.34 MB |
| Peak swap size | 6.63 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:28:07 (1992): wrapper (7.9.26016): starting
16:28:07 (1992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A06_0.pdb
QB_A31_A06_0.xml
QB_A31_A06.inpcrd
QB_A31_A06_input.yaml
QB_A31_A06.pdb
QB_A31_A06.prmtop
QB_A31_A06_sys.xml
run.bat
run.sh
16:28:08 (1992): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:28:08 (1992): 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) : {3835200} normal block at 0x000002A897B4D2B0, 8 bytes long.
Data: < > 00 00 B2 97 A8 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834056} normal block at 0x000002A897B3D660, 1080 bytes long.
Data: < > 8C 1D 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002A897B40AD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:19:36 (4380): wrapper (7.9.26016): starting
19:19:36 (4380): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
02:30:05 (4380): C:/Windows/system32/cmd.exe exited; CPU time 25996.953125
02:30:05 (4380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 349467736 bytes.
Dumping objects ->
{1537} normal block at 0x00000264507D4A40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1526} normal block at 0x00000264507D4AB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x00000264507D4960, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1504} normal block at 0x00000264507D48F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1493} normal block at 0x00000264507D49D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1462} normal block at 0x00000264507C0760, 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) : {1449} normal block at 0x00000264507D5610, 8 bytes long.
Data: < Pd > 00 00 C0 50 64 02 00 00
{306} normal block at 0x00000264507D5340, 8 bytes long.
Data: < g}Pd > 20 67 7D 50 64 02 00 00
{297} normal block at 0x00000264507C1AA0, 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 0x00000264507D6010, 16 bytes long.
Data: <(f}Pd > 28 66 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000264507D6240, 16 bytes long.
Data: < f}Pd > 00 66 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000264507D11B0, 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 0x00000264507D5DE0, 16 bytes long.
Data: < e}Pd > D8 65 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000264507D5A20, 16 bytes long.
Data: < e}Pd > B0 65 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000264507D5F70, 16 bytes long.
Data: < e}Pd > 88 65 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000264507D5BB0, 16 bytes long.
Data: <`e}Pd > 60 65 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000264507D4B90, 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 0x00000264507D5D40, 16 bytes long.
Data: < {Pd > F8 B3 7B 50 64 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000264507D0850, 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 0x00000264507D5D90, 16 bytes long.
Data: < {Pd > D0 B3 7B 50 64 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000264507D55C0, 16 bytes long.
Data: < {Pd > A8 B3 7B 50 64 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000264507D5980, 16 bytes long.
Data: < {Pd > 80 B3 7B 50 64 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000264507D5A70, 16 bytes long.
Data: <X {Pd > 58 B3 7B 50 64 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000264507D5570, 16 bytes long.
Data: <0 {Pd > 30 B3 7B 50 64 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000264507D5520, 16 bytes long.
Data: < {Pd > 08 B3 7B 50 64 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000264507D09D0, 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 0x00000264507D5480, 16 bytes long.
Data: < {Pd > E0 B2 7B 50 64 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000264507BB2E0, 320 bytes long.
Data: < T}Pd }Pd > 80 54 7D 50 64 02 00 00 D0 09 7D 50 64 02 00 00
{276} normal block at 0x00000264507D5430, 16 bytes long.
Data: <@e}Pd > 40 65 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000264507D5C50, 16 bytes long.
Data: < e}Pd > 18 65 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000264507D0E50, 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 0x00000264507D6290, 16 bytes long.
Data: < d}Pd > F0 64 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000264507D0DF0, 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 0x00000264507D61F0, 16 bytes long.
Data: <8d}Pd > 38 64 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000264507D5F20, 16 bytes long.
Data: < d}Pd > 10 64 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000264507D5E30, 16 bytes long.
Data: < c}Pd > E8 63 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000264507D57A0, 16 bytes long.
Data: < c}Pd > C0 63 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000264507D5ED0, 16 bytes long.
Data: < c}Pd > 98 63 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000264507D5660, 16 bytes long.
Data: <pc}Pd > 70 63 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000264507D61A0, 16 bytes long.
Data: < H}Pd > 80 48 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000264507D4880, 40 bytes long.
Data: < a}Pd ` |Pd > A0 61 7D 50 64 02 00 00 60 07 7C 50 64 02 00 00
{262} normal block at 0x00000264507D57F0, 16 bytes long.
Data: <Pc}Pd > 50 63 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000264507D5B60, 16 bytes long.
Data: <(c}Pd > 28 63 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000264507D1390, 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 0x00000264507D5FC0, 16 bytes long.
Data: < c}Pd > 00 63 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000264507D6300, 992 bytes long.
Data: < _}Pd }Pd > C0 5F 7D 50 64 02 00 00 90 13 7D 50 64 02 00 00
{94} normal block at 0x00000264507D0BB0, 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 0x00000264507CDE40, 16 bytes long.
Data: < }Pd > 10 06 7D 50 64 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000264507D0610, 40 bytes long.
Data: <@ |Pd }Pd > 40 DE 7C 50 64 02 00 00 B0 0B 7D 50 64 02 00 00
{69} normal block at 0x00000264507CD9E0, 16 bytes long.
Data: < T > 80 EA D7 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000264507CDDF0, 16 bytes long.
Data: <@ T > 40 E9 D7 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000264507CD760, 16 bytes long.
Data: < W T > F8 57 D4 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000264507CD120, 16 bytes long.
Data: < W T > D8 57 D4 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000264507CDBC0, 16 bytes long.
Data: <P T > 50 04 D4 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000264507CDB70, 16 bytes long.
Data: <0 T > 30 04 D4 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000264507CD3A0, 16 bytes long.
Data: < T > E0 02 D4 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000264507CDB20, 16 bytes long.
Data: < T > 10 04 D4 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000264507CCFE0, 16 bytes long.
Data: <p T > 70 04 D4 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000264507CDCB0, 16 bytes long.
Data: < T > 18 C0 D2 54 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra