Task 38610585
| Name | TYK2_A03_A04_r0_4-QUICO_ATM_OpenFF_TYK2-2-6-RND8440_1 |
| Workunit | 31563450 |
| Created | 15 Apr 2026, 11:22:29 UTC |
| Sent | 15 Apr 2026, 11:22:34 UTC |
| Report deadline | 20 Apr 2026, 11:22:34 UTC |
| Received | 15 Apr 2026, 16:51:07 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651810 |
| Run time | 3 hours 5 min 38 sec |
| CPU time | 3 hours 5 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,247.49 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 738.89 MB |
| Peak swap size | 12.95 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:48:44 (22128): wrapper (7.9.26016): starting
15:48:44 (22128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
15:48:45 (22128): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:48:45 (22128): 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
18:50:44 (22128): C:/Windows/system32/cmd.exe exited; CPU time 11138.812500
18:50:44 (22128): 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: 164185819 bytes.
Dumping objects ->
{3835232} normal block at 0x00000198D7176550, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835221} normal block at 0x00000198D7176710, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835210} normal block at 0x00000198D71765C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835199} normal block at 0x00000198D7176A20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835188} normal block at 0x00000198D71764E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835157} normal block at 0x00000198D8EB6430, 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) : {3835144} normal block at 0x00000198D716D8C0, 8 bytes long.
Data: < o× > 00 00 6F D7 98 01 00 00
{3833957} normal block at 0x00000198D716D9B0, 8 bytes long.
Data: <PTôØ > 50 54 F4 D8 98 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000198D71614B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000198D7161AC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000198D71774F0, 16 bytes long.
Data: <h × > 68 7F 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000198D7176FA0, 16 bytes long.
Data: <@ × > 40 7F 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000198D7170170, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000198D7177860, 16 bytes long.
Data: < × > 18 7F 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000198D7177810, 16 bytes long.
Data: <ð~ × > F0 7E 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000198D71777C0, 16 bytes long.
Data: <È~ × > C8 7E 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000198D7177B30, 16 bytes long.
Data: < ~ × > A0 7E 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000198D7176A90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000198D7177B80, 16 bytes long.
Data: <X × > 58 00 16 D7 98 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000198D716F990, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000198D7176F00, 16 bytes long.
Data: <0 × > 30 00 16 D7 98 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000198D7176E60, 16 bytes long.
Data: < × > 08 00 16 D7 98 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000198D7176FF0, 16 bytes long.
Data: <à × > E0 FF 15 D7 98 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000198D7177770, 16 bytes long.
Data: <¸ × > B8 FF 15 D7 98 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000198D7176EB0, 16 bytes long.
Data: < × > 90 FF 15 D7 98 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000198D7177360, 16 bytes long.
Data: <h × > 68 FF 15 D7 98 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000198D716F7B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000198D7177900, 16 bytes long.
Data: <@ × > 40 FF 15 D7 98 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000198D715FF40, 320 bytes long.
Data: < y × °÷ × > 00 79 17 D7 98 01 00 00 B0 F7 16 D7 98 01 00 00
{274} normal block at 0x00000198D7177680, 16 bytes long.
Data: < ~ × > 80 7E 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000198D7177630, 16 bytes long.
Data: <X~ × > 58 7E 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000198D7170410, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000198D71776D0, 16 bytes long.
Data: <0~ × > 30 7E 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000198D716FC90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000198D7176D20, 16 bytes long.
Data: <x} × > 78 7D 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000198D7176D70, 16 bytes long.
Data: <P} × > 50 7D 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000198D7177130, 16 bytes long.
Data: <(} × > 28 7D 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000198D71775E0, 16 bytes long.
Data: < } × > 00 7D 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000198D7177590, 16 bytes long.
Data: <Ø| × > D8 7C 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000198D71774A0, 16 bytes long.
Data: <°| × > B0 7C 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000198D7177AE0, 16 bytes long.
Data: < g × > 80 67 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000198D7176780, 40 bytes long.
Data: <àz × 0dëØ > E0 7A 17 D7 98 01 00 00 30 64 EB D8 98 01 00 00
{260} normal block at 0x00000198D7177270, 16 bytes long.
Data: < | × > 90 7C 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000198D7176E10, 16 bytes long.
Data: <h| × > 68 7C 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000198D716FAB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000198D7177040, 16 bytes long.
Data: <@| × > 40 7C 17 D7 98 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000198D7177C40, 992 bytes long.
Data: <@p × °ú × > 40 70 17 D7 98 01 00 00 B0 FA 16 D7 98 01 00 00
{92} normal block at 0x00000198D716F810, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000198D716DEB0, 16 bytes long.
Data: <pì × > 70 EC 15 D7 98 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000198D715EC70, 40 bytes long.
Data: <°Þ × ø × > B0 DE 16 D7 98 01 00 00 10 F8 16 D7 98 01 00 00
{69} normal block at 0x00000198D716DFA0, 16 bytes long.
Data: < ê ´÷ > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000198D716D870, 16 bytes long.
Data: <@é ´÷ > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000198D716E0E0, 16 bytes long.
Data: <øW ´÷ > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000198D716DDC0, 16 bytes long.
Data: <ØW ´÷ > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000198D716E270, 16 bytes long.
Data: <P ´÷ > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000198D716DD70, 16 bytes long.
Data: <0 ´÷ > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000198D716DC80, 16 bytes long.
Data: <à ´÷ > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000198D716E180, 16 bytes long.
Data: < ´÷ > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000198D716D960, 16 bytes long.
Data: <p ´÷ > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000198D716DD20, 16 bytes long.
Data: < À ´÷ > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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