Task 38607779
| Name | TYK2_A06_A07_r0_4-QUICO_ATM_OpenFF_TYK2-1-6-RND4437_0 |
| Workunit | 31561219 |
| Created | 14 Apr 2026, 13:45:12 UTC |
| Sent | 14 Apr 2026, 13:45:13 UTC |
| Report deadline | 19 Apr 2026, 13:45:13 UTC |
| Received | 14 Apr 2026, 22:09:07 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651831 |
| Run time | 4 hours 41 min 35 sec |
| CPU time | 4 hours 28 min 3 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,474.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 734.17 MB |
| Peak swap size | 12.93 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:18:39 (15344): wrapper (7.9.26016): starting
12:18:39 (15344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A07_0.pdb
QB_A06_A07_0.xml
QB_A06_A07.inpcrd
QB_A06_A07_input.yaml
QB_A06_A07.pdb
QB_A06_A07.prmtop
QB_A06_A07_sys.xml
run.bat
run.sh
12:18:41 (15344): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:18:41 (15344): 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) : {3835434} normal block at 0x000001F8317CD760, 8 bytes long.
Data: < 1 > 00 00 CA 31 F8 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001F833593890, 1080 bytes long.
Data: <P" > 50 22 00 00 CD CD CD CD 84 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F8317C0C60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:28:10 (12512): wrapper (7.9.26016): starting
13:28:10 (12512): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:08:35 (12512): C:/Windows/system32/cmd.exe exited; CPU time 16083.578125
18:08:35 (12512): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 236988846 bytes.
Dumping objects ->
{1869} normal block at 0x000001E0D3E23CA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1858} normal block at 0x000001E0D3E23A70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1847} normal block at 0x000001E0D3E23B50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1836} normal block at 0x000001E0D3E23DF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1825} normal block at 0x000001E0D3E23A00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1794} normal block at 0x000001E0D3E0F2C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1783} normal block at 0x000001E0D3E0BFE0, 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) : {1780} normal block at 0x000001E0D3E25100, 8 bytes long.
Data: < K > 00 00 4B D4 E0 01 00 00
{1034} normal block at 0x000001E0D3E0C0E0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x000001E0D3E25560, 8 bytes long.
Data: < Y > F0 59 E2 D3 E0 01 00 00
{296} normal block at 0x000001E0D3E126B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001E0D3E25060, 16 bytes long.
Data: < X > F8 58 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E0D3E24980, 16 bytes long.
Data: < X > D0 58 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E0D3E214B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001E0D3E24660, 16 bytes long.
Data: < X > A8 58 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E0D3E254C0, 16 bytes long.
Data: < X > 80 58 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E0D3E24F20, 16 bytes long.
Data: <XX > 58 58 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E0D3E24E80, 16 bytes long.
Data: <0X > 30 58 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E0D3E23C30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001E0D3E24E30, 16 bytes long.
Data: <X > 58 07 E1 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E0D3E213F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001E0D3E25470, 16 bytes long.
Data: <0 > 30 07 E1 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E0D3E24ED0, 16 bytes long.
Data: < > 08 07 E1 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E0D3E24B60, 16 bytes long.
Data: < > E0 06 E1 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E0D3E24C50, 16 bytes long.
Data: < > B8 06 E1 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E0D3E25010, 16 bytes long.
Data: < > 90 06 E1 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E0D3E248E0, 16 bytes long.
Data: <h > 68 06 E1 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E0D3E20E50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001E0D3E25380, 16 bytes long.
Data: <@ > 40 06 E1 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E0D3E10640, 320 bytes long.
Data: < S P > 80 53 E2 D3 E0 01 00 00 50 0E E2 D3 E0 01 00 00
{275} normal block at 0x000001E0D3E25510, 16 bytes long.
Data: < X > 10 58 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E0D3E250B0, 16 bytes long.
Data: < W > E8 57 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E0D3E212D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001E0D3E24DE0, 16 bytes long.
Data: < W > C0 57 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E0D3E21750, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001E0D3E24FC0, 16 bytes long.
Data: < W > 08 57 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E0D3E24890, 16 bytes long.
Data: < V > E0 56 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E0D3E24D90, 16 bytes long.
Data: < V > B8 56 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E0D3E24F70, 16 bytes long.
Data: < V > 90 56 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E0D3E252E0, 16 bytes long.
Data: <hV > 68 56 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E0D3E25330, 16 bytes long.
Data: <@V > 40 56 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E0D3E24AC0, 16 bytes long.
Data: < @ > 20 40 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E0D3E24020, 40 bytes long.
Data: < J > C0 4A E2 D3 E0 01 00 00 C0 F2 E0 D3 E0 01 00 00
{261} normal block at 0x000001E0D3E24C00, 16 bytes long.
Data: < V > 20 56 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E0D3E24750, 16 bytes long.
Data: < U > F8 55 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E0D3E21450, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001E0D3E247A0, 16 bytes long.
Data: < U > D0 55 E2 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E0D3E255D0, 992 bytes long.
Data: < G P > A0 47 E2 D3 E0 01 00 00 50 14 E2 D3 E0 01 00 00
{93} normal block at 0x000001E0D3E20EB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001E0D3E1D580, 16 bytes long.
Data: < > F0 D2 E0 D3 E0 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E0D3E0D2F0, 40 bytes long.
Data: < > 80 D5 E1 D3 E0 01 00 00 B0 0E E2 D3 E0 01 00 00
{70} normal block at 0x000001E0D3E1DC60, 16 bytes long.
Data: < I > 80 EA 01 49 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E0D3E1DC10, 16 bytes long.
Data: <@ I > 40 E9 01 49 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E0D3E1DBC0, 16 bytes long.
Data: < W H > F8 57 FE 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E0D3E1D490, 16 bytes long.
Data: < W H > D8 57 FE 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E0D3E1DB70, 16 bytes long.
Data: <P H > 50 04 FE 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E0D3E1DDF0, 16 bytes long.
Data: <0 H > 30 04 FE 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E0D3E1D120, 16 bytes long.
Data: < H > E0 02 FE 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E0D3E1D080, 16 bytes long.
Data: < H > 10 04 FE 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E0D3E1DD00, 16 bytes long.
Data: <p H > 70 04 FE 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E0D3E1DA80, 16 bytes long.
Data: < H > 18 C0 FC 48 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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