Task 38628252
| Name | MCL1_RE_A06_A28_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND4881_0 |
| Workunit | 31577932 |
| Created | 24 Apr 2026, 17:12:42 UTC |
| Sent | 24 Apr 2026, 17:12:48 UTC |
| Report deadline | 29 Apr 2026, 17:12:48 UTC |
| Received | 24 Apr 2026, 22:16:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648092 |
| Run time | 1 hours 55 min 52 sec |
| CPU time | 1 hours 55 min 52 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,706.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 480.61 MB |
| Peak swap size | 12.63 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:21:22 (4228): wrapper (7.9.26016): starting
15:21:22 (4228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A28_0.pdb
QB_A06_A28_0.xml
QB_A06_A28.inpcrd
QB_A06_A28_input.yaml
QB_A06_A28.pdb
QB_A06_A28.prmtop
QB_A06_A28_sys.xml
run.bat
run.sh
15:21:23 (4228): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:21:23 (4228): 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.
tar: run.log: file changed as we read it
17:13:08 (4228): C:/Windows/system32/cmd.exe exited; CPU time 6952.515625
17:13:08 (4228): 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: 78253471 bytes.
Dumping objects ->
{3835567} normal block at 0x000001AA00164090, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000001AA00164100, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000001AA00163FB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x000001AA001641E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x000001AA00163E60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x000001AA01F35270, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x000001AA001643D0, 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) : {3835478} normal block at 0x000001AA0015D410, 8 bytes long.
Data: < W ª > 00 00 57 00 AA 01 00 00
{3834701} normal block at 0x000001AA00164500, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001AA0015D0A0, 8 bytes long.
Data: < Õ ª > 20 D5 14 00 AA 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001AA00151310, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AA00151730, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001AA00164970, 16 bytes long.
Data: <È^ ª > C8 5E 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AA001648D0, 16 bytes long.
Data: < ^ ª > A0 5E 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AA00161280, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001AA00165730, 16 bytes long.
Data: <x^ ª > 78 5E 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AA001655F0, 16 bytes long.
Data: <P^ ª > 50 5E 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001AA00165690, 16 bytes long.
Data: <(^ ª > 28 5E 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AA001652D0, 16 bytes long.
Data: < ^ ª > 00 5E 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001AA0014C420, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001AA00165230, 16 bytes long.
Data: <8ü ª > 38 FC 14 00 AA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AA00161340, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001AA001647E0, 16 bytes long.
Data: < ü ª > 10 FC 14 00 AA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AA00165280, 16 bytes long.
Data: <èû ª > E8 FB 14 00 AA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AA001655A0, 16 bytes long.
Data: <Àû ª > C0 FB 14 00 AA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AA00164880, 16 bytes long.
Data: < û ª > 98 FB 14 00 AA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001AA00165550, 16 bytes long.
Data: <pû ª > 70 FB 14 00 AA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AA00164BF0, 16 bytes long.
Data: <Hû ª > 48 FB 14 00 AA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001AA00160F20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001AA00164EC0, 16 bytes long.
Data: < û ª > 20 FB 14 00 AA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AA0014FB20, 320 bytes long.
Data: <ÀN ª ª > C0 4E 16 00 AA 01 00 00 20 0F 16 00 AA 01 00 00
{272} normal block at 0x000001AA001656E0, 16 bytes long.
Data: <à] ª > E0 5D 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AA001654B0, 16 bytes long.
Data: <¸] ª > B8 5D 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001AA00160440, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001AA00165500, 16 bytes long.
Data: < ] ª > 90 5D 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AA00160E00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001AA001651E0, 16 bytes long.
Data: <Ø\ ª > D8 5C 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AA00165190, 16 bytes long.
Data: <°\ ª > B0 5C 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AA00164920, 16 bytes long.
Data: < \ ª > 88 5C 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001AA001649C0, 16 bytes long.
Data: <`\ ª > 60 5C 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AA00164830, 16 bytes long.
Data: <8\ ª > 38 5C 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AA00164BA0, 16 bytes long.
Data: < \ ª > 10 5C 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AA001650A0, 16 bytes long.
Data: < Ä ª > 90 C4 14 00 AA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AA0014C490, 40 bytes long.
Data: < P ª pRó ª > A0 50 16 00 AA 01 00 00 70 52 F3 01 AA 01 00 00
{258} normal block at 0x000001AA00164B50, 16 bytes long.
Data: <ð[ ª > F0 5B 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AA00165640, 16 bytes long.
Data: <È[ ª > C8 5B 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001AA00161040, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001AA00164AB0, 16 bytes long.
Data: < [ ª > A0 5B 16 00 AA 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001AA00165BA0, 992 bytes long.
Data: <°J ª @ ª > B0 4A 16 00 AA 01 00 00 40 10 16 00 AA 01 00 00
{90} normal block at 0x000001AA00160800, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001AA0015D370, 16 bytes long.
Data: <àÙ ª > E0 D9 14 00 AA 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001AA0014D9E0, 40 bytes long.
Data: <pÓ ª ª > 70 D3 15 00 AA 01 00 00 00 08 16 00 AA 01 00 00
{67} normal block at 0x000001AA0015DA50, 16 bytes long.
Data: < êòPö > 80 EA F2 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AA0015D550, 16 bytes long.
Data: <@éòPö > 40 E9 F2 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AA0015D280, 16 bytes long.
Data: <øWïPö > F8 57 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AA0015D230, 16 bytes long.
Data: <ØWïPö > D8 57 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AA0015D050, 16 bytes long.
Data: <P ïPö > 50 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AA0015DAA0, 16 bytes long.
Data: <0 ïPö > 30 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AA0015D1E0, 16 bytes long.
Data: <à ïPö > E0 02 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001AA0015DC30, 16 bytes long.
Data: < ïPö > 10 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001AA0015D000, 16 bytes long.
Data: <p ïPö > 70 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001AA0015D190, 16 bytes long.
Data: < ÀíPö > 18 C0 ED 50 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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