Task 38617512
| Name | TYK2_A08_A13_r0_2-QUICO_ATM_OpenFF_TYK2-5-6-RND6478_1 |
| Workunit | 31565850 |
| Created | 18 Apr 2026, 5:00:45 UTC |
| Sent | 18 Apr 2026, 5:00:50 UTC |
| Report deadline | 23 Apr 2026, 5:00:50 UTC |
| Received | 18 Apr 2026, 11:39:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 598310 |
| Run time | 6 hours 38 min 17 sec |
| CPU time | 6 hours 37 min 41 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,444.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 678.66 MB |
| Peak swap size | 6.69 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:02:06 (37020): wrapper (7.9.26016): starting
22:02:06 (37020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
22:02:07 (37020): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:02:07 (37020): 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\4\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\4\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
04:39:17 (37020): C:/Windows/system32/cmd.exe exited; CPU time 23861.671875
04:39:17 (37020): 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: 407470211 bytes.
Dumping objects ->
{3835199} normal block at 0x000002B427E4C500, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835188} normal block at 0x000002B427E4CAB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835177} normal block at 0x000002B427E4C8F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835166} normal block at 0x000002B4261B4B80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835155} normal block at 0x000002B4261B4B10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835124} normal block at 0x000002B427E93800, 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) : {3835111} normal block at 0x000002B4261ADE60, 8 bytes long.
Data: < Y&´ > 00 00 59 26 B4 02 00 00
{3833959} normal block at 0x000002B4261AD8C0, 8 bytes long.
Data: < ë(&´ > 80 EB 28 26 B4 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002B4261A17E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002B4261A1D90, 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 0x000002B4261B5F10, 16 bytes long.
Data: <xj &´ > 78 6A 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002B4261B60F0, 16 bytes long.
Data: <Pj &´ > 50 6A 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002B4261AFB10, 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 0x000002B4261B5970, 16 bytes long.
Data: <(j &´ > 28 6A 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002B4261B6690, 16 bytes long.
Data: < j &´ > 00 6A 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B4261B60A0, 16 bytes long.
Data: <Øi &´ > D8 69 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B4261B5DD0, 16 bytes long.
Data: <°i &´ > B0 69 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002B4261B4E20, 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 0x000002B4261B5830, 16 bytes long.
Data: < ô &´ > 08 F4 19 26 B4 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B4261AF7B0, 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 0x000002B4261B6640, 16 bytes long.
Data: <àó &´ > E0 F3 19 26 B4 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B4261B6190, 16 bytes long.
Data: <¸ó &´ > B8 F3 19 26 B4 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B4261B5D30, 16 bytes long.
Data: < ó &´ > 90 F3 19 26 B4 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002B4261B5EC0, 16 bytes long.
Data: <hó &´ > 68 F3 19 26 B4 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B4261B6280, 16 bytes long.
Data: <@ó &´ > 40 F3 19 26 B4 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B4261B5C90, 16 bytes long.
Data: < ó &´ > 18 F3 19 26 B4 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B4261AFAB0, 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 0x000002B4261B6550, 16 bytes long.
Data: <ðò &´ > F0 F2 19 26 B4 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B42619F2F0, 320 bytes long.
Data: <Pe &´ °ú &´ > 50 65 1B 26 B4 02 00 00 B0 FA 1A 26 B4 02 00 00
{275} normal block at 0x000002B4261B6370, 16 bytes long.
Data: < i &´ > 90 69 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002B4261B5C40, 16 bytes long.
Data: <hi &´ > 68 69 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002B4261B0290, 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 0x000002B4261B5B50, 16 bytes long.
Data: <@i &´ > 40 69 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B4261B01D0, 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 0x000002B4261B57E0, 16 bytes long.
Data: < h &´ > 88 68 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B4261B5A10, 16 bytes long.
Data: <`h &´ > 60 68 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002B4261B65A0, 16 bytes long.
Data: <8h &´ > 38 68 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B4261B5E70, 16 bytes long.
Data: < h &´ > 10 68 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002B4261B6140, 16 bytes long.
Data: <èg &´ > E8 67 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002B4261B5BF0, 16 bytes long.
Data: <Àg &´ > C0 67 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B4261B6230, 16 bytes long.
Data: <ðK &´ > F0 4B 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002B4261B4BF0, 40 bytes long.
Data: <0b &´ 8é'´ > 30 62 1B 26 B4 02 00 00 00 38 E9 27 B4 02 00 00
{261} normal block at 0x000002B4261B5CE0, 16 bytes long.
Data: < g &´ > A0 67 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002B4261B64B0, 16 bytes long.
Data: <xg &´ > 78 67 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002B4261B0110, 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 0x000002B4261B5B00, 16 bytes long.
Data: <Pg &´ > 50 67 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002B4261B6750, 992 bytes long.
Data: < [ &´ &´ > 00 5B 1B 26 B4 02 00 00 10 01 1B 26 B4 02 00 00
{93} normal block at 0x000002B4261AF9F0, 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 0x000002B4261ADDC0, 16 bytes long.
Data: <°M &´ > B0 4D 1B 26 B4 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002B4261B4DB0, 40 bytes long.
Data: <ÀÝ &´ ðù &´ > C0 DD 1A 26 B4 02 00 00 F0 F9 1A 26 B4 02 00 00
{70} normal block at 0x000002B4261ADB90, 16 bytes long.
Data: < ês•÷ > 80 EA 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B4261AE040, 16 bytes long.
Data: <@és•÷ > 40 E9 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B4261ADC30, 16 bytes long.
Data: <øWp•÷ > F8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B4261ADC80, 16 bytes long.
Data: <ØWp•÷ > D8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B4261AD910, 16 bytes long.
Data: <P p•÷ > 50 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B4261ADF00, 16 bytes long.
Data: <0 p•÷ > 30 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B4261AD550, 16 bytes long.
Data: <à p•÷ > E0 02 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B4261AD370, 16 bytes long.
Data: < p•÷ > 10 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B4261ADD70, 16 bytes long.
Data: <p p•÷ > 70 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002B4261AD5F0, 16 bytes long.
Data: < Àn•÷ > 18 C0 6E 95 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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