Task 38605274
| Name | BACE_A15_A06_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND4630_1 |
| Workunit | 31553897 |
| Created | 13 Apr 2026, 12:55:56 UTC |
| Sent | 13 Apr 2026, 12:56:01 UTC |
| Report deadline | 18 Apr 2026, 12:56:01 UTC |
| Received | 14 Apr 2026, 11:05:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651233 |
| Run time | 10 hours 15 min 55 sec |
| CPU time | 10 hours 15 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,990.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 606.18 MB |
| Peak swap size | 6.63 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:57:47 (15088): wrapper (7.9.26016): starting
21:57:47 (15088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A06_0.pdb
QB_A15_A06_0.xml
QB_A15_A06.inpcrd
QB_A15_A06_input.yaml
QB_A15_A06.pdb
QB_A15_A06.prmtop
QB_A15_A06_sys.xml
run.bat
run.sh
21:57:48 (15088): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:57:48 (15088): 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 0x00000286A05FD570, 8 bytes long.
Data: < U > 00 00 55 A0 86 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834056} normal block at 0x00000286A05ED670, 1080 bytes long.
Data: <\I \ > 5C 49 00 00 CD CD CD CD 5C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000286A05F0920, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:20:38 (20148): wrapper (7.9.26016): starting
17:20:38 (20148): 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
20:04:58 (20148): C:/Windows/system32/cmd.exe exited; CPU time 9950.734375
20:04:58 (20148): 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: 128389390 bytes.
Dumping objects ->
{1537} normal block at 0x00000180994481E0, 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 0x0000018099448170, 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 0x0000018099447F40, 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 0x0000018099447D80, 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 0x0000018099448100, 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 0x0000018099444C10, 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 0x0000018099449EF0, 8 bytes long.
Data: < A > 00 00 41 99 80 01 00 00
{306} normal block at 0x0000018099449860, 8 bytes long.
Data: < D > 80 AF 44 99 80 01 00 00
{297} normal block at 0x00000180994358D0, 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 0x000001809944A530, 16 bytes long.
Data: < D > 88 AE 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001809944A170, 16 bytes long.
Data: <` D > 60 AE 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018099445B20, 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 0x000001809944A120, 16 bytes long.
Data: <8 D > 38 AE 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018099449E50, 16 bytes long.
Data: < D > 10 AE 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018099449B30, 16 bytes long.
Data: < D > E8 AD 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001809944A440, 16 bytes long.
Data: < D > C0 AD 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018099447DF0, 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 0x0000018099449AE0, 16 bytes long.
Data: < D > B8 95 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018099445AC0, 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 0x0000018099449EA0, 16 bytes long.
Data: < D > 90 95 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018099449E00, 16 bytes long.
Data: <h D > 68 95 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001809944A3F0, 16 bytes long.
Data: <@ D > 40 95 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018099449BD0, 16 bytes long.
Data: < D > 18 95 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018099449A40, 16 bytes long.
Data: < D > F0 94 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001809944A670, 16 bytes long.
Data: < D > C8 94 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018099445880, 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 0x0000018099449DB0, 16 bytes long.
Data: < D > A0 94 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000180994494A0, 320 bytes long.
Data: < D XD > B0 9D 44 99 80 01 00 00 80 58 44 99 80 01 00 00
{276} normal block at 0x000001809944A4E0, 16 bytes long.
Data: < D > A0 AD 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018099449D10, 16 bytes long.
Data: <x D > 78 AD 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018099445640, 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 0x0000018099449C20, 16 bytes long.
Data: <P D > 50 AD 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018099445760, 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 0x00000180994497C0, 16 bytes long.
Data: < D > 98 AC 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018099449D60, 16 bytes long.
Data: <p D > 70 AC 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018099449CC0, 16 bytes long.
Data: <H D > 48 AC 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001809944A300, 16 bytes long.
Data: < D > 20 AC 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001809944A0D0, 16 bytes long.
Data: < D > F8 AB 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001809944A080, 16 bytes long.
Data: < D > D0 AB 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001809944A210, 16 bytes long.
Data: < D > B0 7F 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018099447FB0, 40 bytes long.
Data: < D LD > 10 A2 44 99 80 01 00 00 10 4C 44 99 80 01 00 00
{262} normal block at 0x000001809944A030, 16 bytes long.
Data: < D > B0 AB 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018099449F40, 16 bytes long.
Data: < D > 88 AB 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000180994455E0, 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 0x000001809944A3A0, 16 bytes long.
Data: <` D > 60 AB 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001809944AB60, 992 bytes long.
Data: < D UD > A0 A3 44 99 80 01 00 00 E0 55 44 99 80 01 00 00
{94} normal block at 0x0000018099444F80, 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 0x000001809943E520, 16 bytes long.
Data: < D > 90 80 44 99 80 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000018099448090, 40 bytes long.
Data: < C OD > 20 E5 43 99 80 01 00 00 80 4F 44 99 80 01 00 00
{69} normal block at 0x000001809943EB10, 16 bytes long.
Data: < y > 80 EA A0 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001809943EED0, 16 bytes long.
Data: <@ y > 40 E9 A0 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001809943EE30, 16 bytes long.
Data: < W y > F8 57 9D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001809943E7F0, 16 bytes long.
Data: < W y > D8 57 9D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001809943EDE0, 16 bytes long.
Data: <P y > 50 04 9D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001809943E700, 16 bytes long.
Data: <0 y > 30 04 9D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001809943F3D0, 16 bytes long.
Data: < y > E0 02 9D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001809943E930, 16 bytes long.
Data: < y > 10 04 9D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001809943F290, 16 bytes long.
Data: <p y > 70 04 9D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001809943E6B0, 16 bytes long.
Data: < y > 18 C0 9B 79 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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