Task 38616432
| Name | TYK2_A05_A02_r0_3-QUICO_ATM_OpenFF_TYK2-0-6-RND6432_1 |
| Workunit | 31559759 |
| Created | 17 Apr 2026, 20:28:04 UTC |
| Sent | 17 Apr 2026, 20:28:10 UTC |
| Report deadline | 22 Apr 2026, 20:28:10 UTC |
| Received | 18 Apr 2026, 9:45:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 593616 |
| Run time | 3 hours 35 min 55 sec |
| CPU time | 3 hours 35 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,505.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 679.30 MB |
| Peak swap size | 6.87 GB |
| Peak disk usage | 3.01 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:14:29 (24740): wrapper (7.9.26016): starting
15:14:29 (24740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A02_0.pdb
QB_A05_A02_0.xml
QB_A05_A02.inpcrd
QB_A05_A02_input.yaml
QB_A05_A02.pdb
QB_A05_A02.prmtop
QB_A05_A02_sys.xml
run.bat
run.sh
15:14:30 (24740): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:14:30 (24740): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
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WARNING: The script pyaml.exe is installed in 'D:\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 'D:\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
18:45:02 (24740): C:/Windows/system32/cmd.exe exited; CPU time 12955.828125
18:45:02 (24740): 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: 192766739 bytes.
Dumping objects ->
{3835325} normal block at 0x0000013EEAC31640, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835314} normal block at 0x0000013EEAC316B0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835303} normal block at 0x0000013EEAC31250, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835292} normal block at 0x0000013EEAC31560, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x0000013EEAC30990, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835250} normal block at 0x0000013EEAD2B0A0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x0000013EE8E3DDD0, 8 bytes long.
Data: < > > 00 00 E1 E8 3E 01 00 00
{3834073} normal block at 0x0000013EE8E3E3C0, 8 bytes long.
Data: < Ý > > 90 DD E2 E8 3E 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000013EE8E316E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000013EE8E327E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x0000013EE8E46960, 16 bytes long.
Data: <¸u > > B8 75 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000013EE8E46500, 16 bytes long.
Data: < u > > 90 75 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000013EE8E40E60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x0000013EE8E464B0, 16 bytes long.
Data: <hu > > 68 75 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000013EE8E463C0, 16 bytes long.
Data: <@u > > 40 75 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000013EE8E47040, 16 bytes long.
Data: < u > > 18 75 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000013EE8E468C0, 16 bytes long.
Data: < t > > F0 74 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000013EE8E42530, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x0000013EE8E46B90, 16 bytes long.
Data: <( > > 28 0E E3 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000013EE8E40FE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x0000013EE8E46FF0, 16 bytes long.
Data: < > > 00 0E E3 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000013EE8E46370, 16 bytes long.
Data: <Ø > > D8 0D E3 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000013EE8E46AF0, 16 bytes long.
Data: <° > > B0 0D E3 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000013EE8E46AA0, 16 bytes long.
Data: < > > 88 0D E3 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000013EE8E465F0, 16 bytes long.
Data: <` > > 60 0D E3 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000013EE8E46A50, 16 bytes long.
Data: <8 > > 38 0D E3 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000013EE8E40260, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x0000013EE8E46FA0, 16 bytes long.
Data: < > > 10 0D E3 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000013EE8E30D10, 320 bytes long.
Data: < o > ` > > A0 6F E4 E8 3E 01 00 00 60 02 E4 E8 3E 01 00 00
{280} normal block at 0x0000013EE8E46DC0, 16 bytes long.
Data: <Ðt > > D0 74 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000013EE8E46A00, 16 bytes long.
Data: <¨t > > A8 74 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000013EE8E40B60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x0000013EE8E46C30, 16 bytes long.
Data: < t > > 80 74 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000013EE8E40E00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x0000013EE8E46640, 16 bytes long.
Data: <Ès > > C8 73 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000013EE8E46690, 16 bytes long.
Data: < s > > A0 73 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000013EE8E46550, 16 bytes long.
Data: <xs > > 78 73 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000013EE8E46C80, 16 bytes long.
Data: <Ps > > 50 73 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000013EE8E46D20, 16 bytes long.
Data: <(s > > 28 73 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000013EE8E471D0, 16 bytes long.
Data: < s > > 00 73 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000013EE8E47180, 16 bytes long.
Data: <À$ > > C0 24 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000013EE8E424C0, 40 bytes long.
Data: < q > °Ò > > 80 71 E4 E8 3E 01 00 00 A0 B0 D2 EA 3E 01 00 00
{266} normal block at 0x0000013EE8E46CD0, 16 bytes long.
Data: < r > > E0 72 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000013EE8E46910, 16 bytes long.
Data: <¸r > > B8 72 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000013EE8E40D40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x0000013EE8E46F00, 16 bytes long.
Data: < r > > 90 72 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000013EE8E47290, 992 bytes long.
Data: < o > @ > > 00 6F E4 E8 3E 01 00 00 40 0D E4 E8 3E 01 00 00
{98} normal block at 0x0000013EE8E40860, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x0000013EE8E3E320, 16 bytes long.
Data: < & > > F0 26 E4 E8 3E 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000013EE8E426F0, 40 bytes long.
Data: < > ` > > 20 E3 E3 E8 3E 01 00 00 60 08 E4 E8 3E 01 00 00
{73} normal block at 0x0000013EE8E3DD80, 16 bytes long.
Data: < j > 80 EA EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000013EE8E3DBA0, 16 bytes long.
Data: <@ j > 40 E9 EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000013EE8E3DE70, 16 bytes long.
Data: < W j > F8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000013EE8E3E690, 16 bytes long.
Data: <ØW j > D8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000013EE8E3E550, 16 bytes long.
Data: <P j > 50 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000013EE8E3E1E0, 16 bytes long.
Data: <0 j > 30 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000013EE8E3E9B0, 16 bytes long.
Data: < j > E0 02 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000013EE8E3DD30, 16 bytes long.
Data: < j > 10 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000013EE8E3E910, 16 bytes long.
Data: <p j > 70 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000013EE8E3E230, 16 bytes long.
Data: < À j > 18 C0 E7 6A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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