Task 38617036
| Name | TYK2_A03_A04_r0_2-QUICO_ATM_OpenFF_TYK2-4-6-RND8638_0 |
| Workunit | 31568776 |
| Created | 18 Apr 2026, 1:10:25 UTC |
| Sent | 18 Apr 2026, 1:10:33 UTC |
| Report deadline | 23 Apr 2026, 1:10:33 UTC |
| Received | 18 Apr 2026, 17:39:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651977 |
| Run time | 4 hours 27 min 35 sec |
| CPU time | 4 hours 20 min 25 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 84,050.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 709.29 MB |
| Peak swap size | 13.17 GB |
| Peak disk usage | 3.12 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:33:21 (27380): wrapper (7.9.26016): starting
14:33:21 (27380): 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
14:33:22 (27380): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:33:22 (27380): 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\004\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\004\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
19:39:00 (27380): C:/Windows/system32/cmd.exe exited; CPU time 15625.281250
19:39:00 (27380): 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: 579441847 bytes.
Dumping objects ->
{3835245} normal block at 0x000001ECCD7D5E10, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835234} normal block at 0x000001ECCF575CC0, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835223} normal block at 0x000001ECCF5758A0, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{3835212} normal block at 0x000001ECCF575F00, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835201} normal block at 0x000001ECCF575420, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835170} normal block at 0x000001ECCD7D59B0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835159} normal block at 0x000001ECCD82B6B0, 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) : {3835156} normal block at 0x000001ECCD7CCFA0, 8 bytes long.
Data: < wÍì > 00 00 77 CD EC 01 00 00
{3834543} normal block at 0x000001ECCD82BC60, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833941} normal block at 0x000001ECCD7CD5E0, 8 bytes long.
Data: <pëCÏì > 70 EB 43 CF EC 01 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001ECCD7C1430, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001ECCD7C2130, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x000001ECCD7D48C0, 16 bytes long.
Data: < d}Íì > 98 64 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001ECCD7D4B90, 16 bytes long.
Data: <pd}Íì > 70 64 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001ECCD7D0E60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x000001ECCD7D45F0, 16 bytes long.
Data: <Hd}Íì > 48 64 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ECCD7D4870, 16 bytes long.
Data: < d}Íì > 20 64 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ECCD7D4A50, 16 bytes long.
Data: <øc}Íì > F8 63 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ECCD7D45A0, 16 bytes long.
Data: <Ðc}Íì > D0 63 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ECCD7D5EF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x000001ECCD7D4960, 16 bytes long.
Data: < ²{Íì > 98 B2 7B CD EC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001ECCD7D02C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x000001ECCD7D5450, 16 bytes long.
Data: <p²{Íì > 70 B2 7B CD EC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001ECCD7D4690, 16 bytes long.
Data: <H²{Íì > 48 B2 7B CD EC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ECCD7D4D20, 16 bytes long.
Data: < ²{Íì > 20 B2 7B CD EC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001ECCD7D4E10, 16 bytes long.
Data: <ø±{Íì > F8 B1 7B CD EC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001ECCD7D4D70, 16 bytes long.
Data: <б{Íì > D0 B1 7B CD EC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001ECCD7D4EB0, 16 bytes long.
Data: <¨±{Íì > A8 B1 7B CD EC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001ECCD7D0DA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x000001ECCD7D47D0, 16 bytes long.
Data: < ±{Íì > 80 B1 7B CD EC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ECCD7BB180, 320 bytes long.
Data: <ÐG}Íì   }Íì > D0 47 7D CD EC 01 00 00 A0 0D 7D CD EC 01 00 00
{266} normal block at 0x000001ECCD7D51D0, 16 bytes long.
Data: <°c}Íì > B0 63 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001ECCD7D4640, 16 bytes long.
Data: < c}Íì > 88 63 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001ECCD7D0560, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x000001ECCD7D5310, 16 bytes long.
Data: <`c}Íì > 60 63 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ECCD7D0200, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x000001ECCD7D53B0, 16 bytes long.
Data: <¨b}Íì > A8 62 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001ECCD7D52C0, 16 bytes long.
Data: < b}Íì > 80 62 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001ECCD7D5220, 16 bytes long.
Data: <Xb}Íì > 58 62 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001ECCD7D4F50, 16 bytes long.
Data: <0b}Íì > 30 62 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001ECCD7D4C80, 16 bytes long.
Data: < b}Íì > 08 62 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001ECCD7D4B40, 16 bytes long.
Data: <àa}Íì > E0 61 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001ECCD7D4820, 16 bytes long.
Data: <P\}Íì > 50 5C 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001ECCD7D5C50, 40 bytes long.
Data: < H}Íì °Y}Íì > 20 48 7D CD EC 01 00 00 B0 59 7D CD EC 01 00 00
{252} normal block at 0x000001ECCD7D5270, 16 bytes long.
Data: <Àa}Íì > C0 61 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001ECCD7D5040, 16 bytes long.
Data: < a}Íì > 98 61 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001ECCD7D0C20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x000001ECCD7D4AA0, 16 bytes long.
Data: <pa}Íì > 70 61 7D CD EC 01 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000001ECCD7D6170, 992 bytes long.
Data: < J}Íì }Íì > A0 4A 7D CD EC 01 00 00 20 0C 7D CD EC 01 00 00
{84} normal block at 0x000001ECCD7D06E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x000001ECCD7CD310, 16 bytes long.
Data: <pY|Íì > 70 59 7C CD EC 01 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001ECCD7C5970, 40 bytes long.
Data: < Ó|Íì à }Íì > 10 D3 7C CD EC 01 00 00 E0 06 7D CD EC 01 00 00
{61} normal block at 0x000001ECCD7CDA40, 16 bytes long.
Data: < ê¤Ñ÷ > 80 EA A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001ECCD7CD130, 16 bytes long.
Data: <@é¤Ñ÷ > 40 E9 A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001ECCD7CD590, 16 bytes long.
Data: <øW¡Ñ÷ > F8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001ECCD7CCC80, 16 bytes long.
Data: <ØW¡Ñ÷ > D8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001ECCD7CD2C0, 16 bytes long.
Data: <P ¡Ñ÷ > 50 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001ECCD7CD720, 16 bytes long.
Data: <0 ¡Ñ÷ > 30 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001ECCD7CD9F0, 16 bytes long.
Data: <à ¡Ñ÷ > E0 02 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001ECCD7CCC30, 16 bytes long.
Data: < ¡Ñ÷ > 10 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001ECCD7CCF50, 16 bytes long.
Data: <p ¡Ñ÷ > 70 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000001ECCD7CD4F0, 16 bytes long.
Data: < ÀŸÑ÷ > 18 C0 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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