Task 38612681
| Name | TYK2_A06_A01_r0_5-QUICO_ATM_OpenFF_TYK2-3-6-RND9499_0 |
| Workunit | 31565262 |
| Created | 16 Apr 2026, 10:25:41 UTC |
| Sent | 16 Apr 2026, 10:25:45 UTC |
| Report deadline | 21 Apr 2026, 10:25:45 UTC |
| Received | 16 Apr 2026, 21:55:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652042 |
| Run time | 4 hours 17 min 33 sec |
| CPU time | 4 hours 0 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 83,074.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 711.87 MB |
| Peak swap size | 13.16 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
10:37:39 (21356): wrapper (7.9.26016): starting
10:37:39 (21356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
10:37:40 (21356): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:37:40 (21356): 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\BOINC2\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\BOINC2\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
14:54:26 (21356): C:/Windows/system32/cmd.exe exited; CPU time 14433.656250
14:54:26 (21356): 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: 243502987 bytes.
Dumping objects ->
{3835650} normal block at 0x000001F6F2EFD9C0, 48 bytes long.
Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
{3835639} normal block at 0x000001F6F10E50E0, 48 bytes long.
Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
{3835628} normal block at 0x000001F6F10E4F90, 48 bytes long.
Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61
{3835617} normal block at 0x000001F6F10E5230, 48 bytes long.
Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
{3835606} normal block at 0x000001F6F10E4EB0, 48 bytes long.
Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61
{3835575} normal block at 0x000001F6F2F461A0, 64 bytes long.
Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835562} normal block at 0x000001F6F10DEC00, 8 bytes long.
Data: < zñö > 00 00 7A F1 F6 01 00 00
{3833961} normal block at 0x000001F6F10DE160, 8 bytes long.
Data: <pë ñö > 70 EB 1B F1 F6 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F6F10D1DB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F6F10D2860, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001F6F10E61A0, 16 bytes long.
Data: <Xh ñö > 58 68 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F6F10E5D90, 16 bytes long.
Data: <0h ñö > 30 68 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F6F10E1CD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001F6F10E5CA0, 16 bytes long.
Data: < h ñö > 08 68 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F6F10E6100, 16 bytes long.
Data: <àg ñö > E0 67 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F6F10E5610, 16 bytes long.
Data: <¸g ñö > B8 67 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F6F10E6010, 16 bytes long.
Data: < g ñö > 90 67 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F6F10E5310, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001F6F10E5FC0, 16 bytes long.
Data: <8 ñö > 38 16 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F6F10E1910, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001F6F10E64C0, 16 bytes long.
Data: < ñö > 10 16 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F6F10E5660, 16 bytes long.
Data: <è ñö > E8 15 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F6F10E55C0, 16 bytes long.
Data: <À ñö > C0 15 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F6F10E5CF0, 16 bytes long.
Data: < ñö > 98 15 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F6F10E5B10, 16 bytes long.
Data: <p ñö > 70 15 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F6F10E6470, 16 bytes long.
Data: <H ñö > 48 15 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F6F10E18B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001F6F10E5890, 16 bytes long.
Data: < ñö > 20 15 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F6F10E1520, 320 bytes long.
Data: < X ñö ° ñö > 90 58 0E F1 F6 01 00 00 B0 18 0E F1 F6 01 00 00
{276} normal block at 0x000001F6F10E5ED0, 16 bytes long.
Data: <pg ñö > 70 67 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F6F10E5E80, 16 bytes long.
Data: <Hg ñö > 48 67 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F6F10E1C70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001F6F10E6290, 16 bytes long.
Data: < g ñö > 20 67 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F6F10E1B50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001F6F10E57A0, 16 bytes long.
Data: <hf ñö > 68 66 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F6F10E6150, 16 bytes long.
Data: <@f ñö > 40 66 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F6F10E5C50, 16 bytes long.
Data: < f ñö > 18 66 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F6F10E5930, 16 bytes long.
Data: <ðe ñö > F0 65 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F6F10E5DE0, 16 bytes long.
Data: <Èe ñö > C8 65 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F6F10E59D0, 16 bytes long.
Data: < e ñö > A0 65 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F6F10E6420, 16 bytes long.
Data: < O ñö > 20 4F 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F6F10E4F20, 40 bytes long.
Data: < d ñö  aôòö > 20 64 0E F1 F6 01 00 00 A0 61 F4 F2 F6 01 00 00
{262} normal block at 0x000001F6F10E5AC0, 16 bytes long.
Data: < e ñö > 80 65 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F6F10E63D0, 16 bytes long.
Data: <Xe ñö > 58 65 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F6F10E2390, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001F6F10E5F70, 16 bytes long.
Data: <0e ñö > 30 65 0E F1 F6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F6F10E6530, 992 bytes long.
Data: <p_ ñö # ñö > 70 5F 0E F1 F6 01 00 00 90 23 0E F1 F6 01 00 00
{94} normal block at 0x000001F6F10E2330, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001F6F10DEC50, 16 bytes long.
Data: <0Ý ñö > 30 DD 0C F1 F6 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001F6F10CDD30, 40 bytes long.
Data: <Pì ñö 0# ñö > 50 EC 0D F1 F6 01 00 00 30 23 0E F1 F6 01 00 00
{71} normal block at 0x000001F6F10DE430, 16 bytes long.
Data: < ꋆ÷ > 80 EA 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F6F10DE2A0, 16 bytes long.
Data: <@鋆÷ > 40 E9 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F6F10DEB60, 16 bytes long.
Data: <øW †÷ > F8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F6F10DE9D0, 16 bytes long.
Data: <ØW †÷ > D8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F6F10DE570, 16 bytes long.
Data: <P †÷ > 50 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F6F10DDF30, 16 bytes long.
Data: <0 †÷ > 30 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F6F10DE6B0, 16 bytes long.
Data: <à †÷ > E0 02 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F6F10DDE40, 16 bytes long.
Data: < †÷ > 10 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F6F10DE980, 16 bytes long.
Data: <p †÷ > 70 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F6F10DE390, 16 bytes long.
Data: < À††÷ > 18 C0 86 86 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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