Task 38614838
| Name | TYK2_A11_A16_r0_2-QUICO_ATM_OpenFF_TYK2-5-6-RND9165_0 |
| Workunit | 31567195 |
| Created | 17 Apr 2026, 13:44:54 UTC |
| Sent | 17 Apr 2026, 13:58:39 UTC |
| Report deadline | 22 Apr 2026, 13:58:39 UTC |
| Received | 17 Apr 2026, 21:01:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651945 |
| Run time | 6 hours 16 min 55 sec |
| CPU time | 5 hours 37 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,350.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 655.07 MB |
| Peak swap size | 8.36 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:38:01 (28284): wrapper (7.9.26016): starting
10:38:01 (28284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A16_0.pdb
QB_A11_A16_0.xml
QB_A11_A16.inpcrd
QB_A11_A16_input.yaml
QB_A11_A16.pdb
QB_A11_A16.prmtop
QB_A11_A16_sys.xml
run.bat
run.sh
10:38:04 (28284): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:38:04 (28284): 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\5\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\5\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.
10:43:55 (4220): wrapper (7.9.26016): starting
10:43:55 (4220): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:00:47 (4220): C:/Windows/system32/cmd.exe exited; CPU time 20229.390625
17:00:47 (4220): 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: 342363092 bytes.
Dumping objects ->
{1608} normal block at 0x000001DEEB1A5CC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1597} normal block at 0x000001DEEB1A5D30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1586} normal block at 0x000001DEEB1A5C50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1575} normal block at 0x000001DEEB1A5B70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x000001DEEB1A6190, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1533} normal block at 0x000001DEEB191570, 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) : {1520} normal block at 0x000001DEEB1A6740, 8 bytes long.
Data: < > 00 00 15 EB DE 01 00 00
{305} normal block at 0x000001DEEB1A7280, 8 bytes long.
Data: <`w > 60 77 1A EB DE 01 00 00
{296} normal block at 0x000001DEEB1933F0, 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 0x000001DEEB1A71E0, 16 bytes long.
Data: <hv > 68 76 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DEEB1A6920, 16 bytes long.
Data: <@v > 40 76 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DEEB1A17D0, 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 0x000001DEEB1A68D0, 16 bytes long.
Data: < v > 18 76 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DEEB1A6880, 16 bytes long.
Data: < u > F0 75 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DEEB1A70A0, 16 bytes long.
Data: < u > C8 75 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DEEB1A66F0, 16 bytes long.
Data: < u > A0 75 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DEEB1A6270, 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 0x000001DEEB1A6B00, 16 bytes long.
Data: <h > 68 01 19 EB DE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DEEB1A1B30, 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 0x000001DEEB1A6560, 16 bytes long.
Data: <@ > 40 01 19 EB DE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DEEB1A7190, 16 bytes long.
Data: < > 18 01 19 EB DE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DEEB1A7230, 16 bytes long.
Data: < > F0 00 19 EB DE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DEEB1A6650, 16 bytes long.
Data: < > C8 00 19 EB DE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DEEB1A65B0, 16 bytes long.
Data: < > A0 00 19 EB DE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DEEB1A6F10, 16 bytes long.
Data: <x > 78 00 19 EB DE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DEEB1A1BF0, 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 0x000001DEEB1A6D30, 16 bytes long.
Data: <P > 50 00 19 EB DE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DEEB190050, 320 bytes long.
Data: <0m > 30 6D 1A EB DE 01 00 00 F0 1B 1A EB DE 01 00 00
{275} normal block at 0x000001DEEB1A6830, 16 bytes long.
Data: < u > 80 75 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DEEB1A6380, 16 bytes long.
Data: <Xu > 58 75 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DEEB1A2430, 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 0x000001DEEB1A6600, 16 bytes long.
Data: <0u > 30 75 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DEEB1A24F0, 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 0x000001DEEB1A6510, 16 bytes long.
Data: <xt > 78 74 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DEEB1A6420, 16 bytes long.
Data: <Pt > 50 74 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DEEB1A66A0, 16 bytes long.
Data: <(t > 28 74 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DEEB1A6B50, 16 bytes long.
Data: < t > 00 74 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DEEB1A64C0, 16 bytes long.
Data: < s > D8 73 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DEEB1A7140, 16 bytes long.
Data: < s > B0 73 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DEEB1A6470, 16 bytes long.
Data: < [ > E0 5B 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DEEB1A5BE0, 40 bytes long.
Data: <pd p > 70 64 1A EB DE 01 00 00 70 15 19 EB DE 01 00 00
{261} normal block at 0x000001DEEB1A6CE0, 16 bytes long.
Data: < s > 90 73 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DEEB1A72D0, 16 bytes long.
Data: <hs > 68 73 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DEEB1A26D0, 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 0x000001DEEB1A67E0, 16 bytes long.
Data: <@s > 40 73 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001DEEB1A7340, 992 bytes long.
Data: < g & > E0 67 1A EB DE 01 00 00 D0 26 1A EB DE 01 00 00
{93} normal block at 0x000001DEEB1A2490, 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 0x000001DEEB19E840, 16 bytes long.
Data: < b > 00 62 1A EB DE 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001DEEB1A6200, 40 bytes long.
Data: <@ $ > 40 E8 19 EB DE 01 00 00 90 24 1A EB DE 01 00 00
{70} normal block at 0x000001DEEB19E610, 16 bytes long.
Data: < > 80 EA FA CE F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DEEB19EDE0, 16 bytes long.
Data: <@ > 40 E9 FA CE F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DEEB19E2F0, 16 bytes long.
Data: < W > F8 57 F7 CE F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DEEB19DF30, 16 bytes long.
Data: < W > D8 57 F7 CE F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DEEB19EA70, 16 bytes long.
Data: <P > 50 04 F7 CE F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DEEB19E660, 16 bytes long.
Data: <0 > 30 04 F7 CE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DEEB19DEE0, 16 bytes long.
Data: < > E0 02 F7 CE F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DEEB19E930, 16 bytes long.
Data: < > 10 04 F7 CE F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DEEB19E020, 16 bytes long.
Data: <p > 70 04 F7 CE F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DEEB19EC50, 16 bytes long.
Data: < > 18 C0 F5 CE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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