Task 38624127
| Name | p38_2_A27_A23_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND6336_1 |
| Workunit | 31574530 |
| Created | 22 Apr 2026, 12:35:39 UTC |
| Sent | 22 Apr 2026, 12:35:44 UTC |
| Report deadline | 27 Apr 2026, 12:35:44 UTC |
| Received | 23 Apr 2026, 6:17:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651946 |
| Run time | 4 hours 43 min 6 sec |
| CPU time | 4 hours 27 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,676.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 744.94 MB |
| Peak swap size | 13.06 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:34:30 (34532): wrapper (7.9.26016): starting
03:34:30 (34532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A23_0.pdb
QB_A27_A23_0.xml
QB_A27_A23.inpcrd
QB_A27_A23_input.yaml
QB_A27_A23.pdb
QB_A27_A23.prmtop
QB_A27_A23_sys.xml
run.bat
run.sh
03:34:31 (34532): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:34:31 (34532): 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:\Boinc\005\slots\2\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:\Boinc\005\slots\2\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
08:17:08 (34532): C:/Windows/system32/cmd.exe exited; CPU time 16021.609375
08:17:08 (34532): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 510278001 bytes.
Dumping objects ->
{3835543} normal block at 0x0000016485724E00, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835532} normal block at 0x0000016487563F90, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835521} normal block at 0x0000016487563F30, 32 bytes long.
Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35
{3835510} normal block at 0x00000164875646B0, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835499} normal block at 0x0000016487565250, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835468} normal block at 0x0000016485724930, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835457} normal block at 0x000001648577B0D0, 140 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) : {3835453} normal block at 0x000001648571D2F0, 8 bytes long.
Data: < l…d > 00 00 6C 85 64 01 00 00
{3834677} normal block at 0x000001648577C2B0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000001648571D340, 8 bytes long.
Data: < Öp…d > 20 D6 70 85 64 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000016485710790, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000016485711B90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000016485726260, 16 bytes long.
Data: <øer…d > F8 65 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000016485725B30, 16 bytes long.
Data: <Ðer…d > D0 65 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000016485720B20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x00000164857260D0, 16 bytes long.
Data: <¨er…d > A8 65 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000016485725860, 16 bytes long.
Data: < er…d > 80 65 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000016485725AE0, 16 bytes long.
Data: <Xer…d > 58 65 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000016485726080, 16 bytes long.
Data: <0er…d > 30 65 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000016485724BD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000016485725FE0, 16 bytes long.
Data: <X q…d > 58 06 71 85 64 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016485720DC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000016485725A90, 16 bytes long.
Data: <0 q…d > 30 06 71 85 64 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000016485725BD0, 16 bytes long.
Data: < q…d > 08 06 71 85 64 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000016485725E50, 16 bytes long.
Data: <à q…d > E0 05 71 85 64 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000164857254F0, 16 bytes long.
Data: <¸ q…d > B8 05 71 85 64 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000164857261C0, 16 bytes long.
Data: < q…d > 90 05 71 85 64 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000164857254A0, 16 bytes long.
Data: <h q…d > 68 05 71 85 64 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000016485720AC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000016485725F40, 16 bytes long.
Data: <@ q…d > 40 05 71 85 64 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000016485710540, 320 bytes long.
Data: <@_r…d À r…d > 40 5F 72 85 64 01 00 00 C0 0A 72 85 64 01 00 00
{270} normal block at 0x0000016485725680, 16 bytes long.
Data: < er…d > 10 65 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000016485725E00, 16 bytes long.
Data: <èdr…d > E8 64 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016485721300, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000016485725DB0, 16 bytes long.
Data: <Àdr…d > C0 64 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000016485720A60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000016485725D60, 16 bytes long.
Data: < dr…d > 08 64 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000016485726030, 16 bytes long.
Data: <àcr…d > E0 63 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000016485725D10, 16 bytes long.
Data: <¸cr…d > B8 63 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000016485725F90, 16 bytes long.
Data: < cr…d > 90 63 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000016485725B80, 16 bytes long.
Data: <hcr…d > 68 63 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000016485725360, 16 bytes long.
Data: <@cr…d > 40 63 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000016485725CC0, 16 bytes long.
Data: <pGr…d > 70 47 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000016485724770, 40 bytes long.
Data: <À\r…d 0Ir…d > C0 5C 72 85 64 01 00 00 30 49 72 85 64 01 00 00
{256} normal block at 0x0000016485726170, 16 bytes long.
Data: < cr…d > 20 63 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000016485725C70, 16 bytes long.
Data: <øbr…d > F8 62 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000164857215A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000016485725540, 16 bytes long.
Data: <Ðbr…d > D0 62 72 85 64 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000164857262D0, 992 bytes long.
Data: <@Ur…d   r…d > 40 55 72 85 64 01 00 00 A0 15 72 85 64 01 00 00
{88} normal block at 0x0000016485721180, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001648571DAC0, 16 bytes long.
Data: < Åp…d > 20 C5 70 85 64 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001648570C520, 40 bytes long.
Data: <ÀÚq…d r…d > C0 DA 71 85 64 01 00 00 80 11 72 85 64 01 00 00
{65} normal block at 0x000001648571D2A0, 16 bytes long.
Data: < ê×)ö > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001648571DA70, 16 bytes long.
Data: <@é×)ö > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001648571D520, 16 bytes long.
Data: <øWÔ)ö > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001648571DCA0, 16 bytes long.
Data: <ØWÔ)ö > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001648571DBB0, 16 bytes long.
Data: <P Ô)ö > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001648571CF80, 16 bytes long.
Data: <0 Ô)ö > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001648571D480, 16 bytes long.
Data: <à Ô)ö > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001648571D660, 16 bytes long.
Data: < Ô)ö > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001648571DCF0, 16 bytes long.
Data: <p Ô)ö > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001648571D0C0, 16 bytes long.
Data: < ÀÒ)ö > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra