Task 38618625
| Name | TYK2_A04_A14_r0_5-QUICO_ATM_OpenFF_TYK2-0-6-RND3345_1 |
| Workunit | 31559756 |
| Created | 18 Apr 2026, 14:21:00 UTC |
| Sent | 18 Apr 2026, 14:21:14 UTC |
| Report deadline | 23 Apr 2026, 14:21:14 UTC |
| Received | 18 Apr 2026, 23:47:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625157 |
| Run time | 9 hours 25 min 55 sec |
| CPU time | 9 hours 26 min 52 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,338.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 684.43 MB |
| Peak swap size | 12.82 GB |
| Peak disk usage | 3.01 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:22:29 (3488): wrapper (7.9.26016): starting
16:22:29 (3488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
16:22:30 (3488): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:22:30 (3488): 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 'L:\BOINCProjects\slots\1\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 'L:\BOINCProjects\slots\1\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
01:45:54 (3488): C:/Windows/system32/cmd.exe exited; CPU time 34012.125000
01:45:54 (3488): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 645097139 bytes.
Dumping objects ->
{3835254} normal block at 0x00000262BECD55E0, 48 bytes long.
Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F
{3835243} normal block at 0x00000262C0A51940, 32 bytes long.
Data: <HOME=L:\BOINCPro> 48 4F 4D 45 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F
{3835232} normal block at 0x00000262C0A51040, 32 bytes long.
Data: <TMP=L:\BOINCProj> 54 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 6A
{3835221} normal block at 0x00000262C0A517C0, 32 bytes long.
Data: <TEMP=L:\BOINCPro> 54 45 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F
{3835210} normal block at 0x00000262C0A50E60, 32 bytes long.
Data: <TMPDIR=L:\BOINCP> 54 4D 50 44 49 52 3D 4C 3A 5C 42 4F 49 4E 43 50
{3835179} normal block at 0x00000262BECD4F50, 48 bytes long.
Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F
..\api\boinc_api.cpp(309) : {3835166} normal block at 0x00000262BECCD7E0, 8 bytes long.
Data: < ¿b > 00 00 0C BF 62 02 00 00
{3833955} normal block at 0x00000262BECCD1A0, 8 bytes long.
Data: <`×˾b > 60 D7 CB BE 62 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000262BECC1560, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000262BECC20D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000262BECD57B0, 16 bytes long.
Data: <Hj;b > 48 6A CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000262BECD5CB0, 16 bytes long.
Data: < j;b > 20 6A CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000262BECD12A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000262BECD5AD0, 16 bytes long.
Data: <øi;b > F8 69 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000262BECD5760, 16 bytes long.
Data: <Ði;b > D0 69 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000262BECD6520, 16 bytes long.
Data: <¨i;b > A8 69 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000262BECD60C0, 16 bytes long.
Data: < i;b > 80 69 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000262BECD5260, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000262BECD5C10, 16 bytes long.
Data: < þ˾b > 88 FE CB BE 62 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000262BECD1000, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000262BECD5F80, 16 bytes long.
Data: <`þ˾b > 60 FE CB BE 62 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000262BECD5940, 16 bytes long.
Data: <8þ˾b > 38 FE CB BE 62 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000262BECD5BC0, 16 bytes long.
Data: < þ˾b > 10 FE CB BE 62 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000262BECD5DF0, 16 bytes long.
Data: <èý˾b > E8 FD CB BE 62 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000262BECD5EE0, 16 bytes long.
Data: <Àý˾b > C0 FD CB BE 62 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000262BECD6020, 16 bytes long.
Data: < ý˾b > 98 FD CB BE 62 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000262BECD0FA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000262BECD6480, 16 bytes long.
Data: <pý˾b > 70 FD CB BE 62 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000262BECBFD70, 320 bytes long.
Data: < d;b   ;b > 80 64 CD BE 62 02 00 00 A0 0F CD BE 62 02 00 00
{273} normal block at 0x00000262BECD66B0, 16 bytes long.
Data: <`i;b > 60 69 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000262BECD61B0, 16 bytes long.
Data: <8i;b > 38 69 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000262BECD1480, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000262BECD58F0, 16 bytes long.
Data: < i;b > 10 69 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000262BECD13C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000262BECD5A80, 16 bytes long.
Data: <Xh;b > 58 68 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000262BECD5A30, 16 bytes long.
Data: <0h;b > 30 68 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000262BECD6610, 16 bytes long.
Data: < h;b > 08 68 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000262BECD64D0, 16 bytes long.
Data: <àg;b > E0 67 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000262BECD6160, 16 bytes long.
Data: <¸g;b > B8 67 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000262BECD58A0, 16 bytes long.
Data: < g;b > 90 67 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000262BECD5B70, 16 bytes long.
Data: < T;b > 90 54 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000262BECD5490, 40 bytes long.
Data: <p[;b PO;b > 70 5B CD BE 62 02 00 00 50 4F CD BE 62 02 00 00
{259} normal block at 0x00000262BECD65C0, 16 bytes long.
Data: <pg;b > 70 67 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000262BECD5D50, 16 bytes long.
Data: <Hg;b > 48 67 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000262BECD0F40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000262BECD6570, 16 bytes long.
Data: < g;b > 20 67 CD BE 62 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000262BECD6720, 992 bytes long.
Data: <pe;b @ ;b > 70 65 CD BE 62 02 00 00 40 0F CD BE 62 02 00 00
{91} normal block at 0x00000262BECD0BE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000262BECCD560, 16 bytes long.
Data: < ã˾b > 80 E3 CB BE 62 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000262BECBE380, 40 bytes long.
Data: <`Õ̾b à ;b > 60 D5 CC BE 62 02 00 00 E0 0B CD BE 62 02 00 00
{68} normal block at 0x00000262BECCD2E0, 16 bytes long.
Data: < êçð÷ > 80 EA E7 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000262BECCD880, 16 bytes long.
Data: <@éçð÷ > 40 E9 E7 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000262BECCD290, 16 bytes long.
Data: <øWäð÷ > F8 57 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000262BECCDF60, 16 bytes long.
Data: <ØWäð÷ > D8 57 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000262BECCDB50, 16 bytes long.
Data: <P äð÷ > 50 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000262BECCDE70, 16 bytes long.
Data: <0 äð÷ > 30 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000262BECCDB00, 16 bytes long.
Data: <à äð÷ > E0 02 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000262BECCD100, 16 bytes long.
Data: < äð÷ > 10 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000262BECCDD30, 16 bytes long.
Data: <p äð÷ > 70 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000262BECCD4C0, 16 bytes long.
Data: < Àâð÷ > 18 C0 E2 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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