Task 38610966
| Name | TYK2_A12_A05_r0_1-QUICO_ATM_OpenFF_TYK2-3-6-RND4062_0 |
| Workunit | 31563771 |
| Created | 15 Apr 2026, 14:39:34 UTC |
| Sent | 15 Apr 2026, 14:39:45 UTC |
| Report deadline | 20 Apr 2026, 14:39:45 UTC |
| Received | 16 Apr 2026, 22:10:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651831 |
| Run time | 5 hours 3 min 56 sec |
| CPU time | 4 hours 38 min 50 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,474.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 767.24 MB |
| Peak swap size | 12.93 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:56:22 (23148): wrapper (7.9.26016): starting
08:56:22 (23148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
08:56:24 (23148): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:56:24 (23148): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835430} normal block at 0x000001F6B055D090, 8 bytes long.
Data: < > 00 00 A0 B0 F6 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001F6B054D670, 1080 bytes long.
Data: < D d > F8 44 00 00 CD CD CD CD 64 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F6B0550920, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:37:24 (14820): wrapper (7.9.26016): starting
15:37:24 (14820): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:10:13 (14820): C:/Windows/system32/cmd.exe exited; CPU time 8467.062500
18:10:13 (14820): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 159193828 bytes.
Dumping objects ->
{1867} normal block at 0x000001B41DBA3D00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1856} normal block at 0x000001B41DBA3BB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1845} normal block at 0x000001B41DBA3DE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1834} normal block at 0x000001B41DBA3D70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1823} normal block at 0x000001B41DBA39F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1792} normal block at 0x000001B41DB8F210, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1781} normal block at 0x000001B41DB8B450, 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) : {1778} normal block at 0x000001B41DBA5280, 8 bytes long.
Data: < > 00 00 0D 1E B4 01 00 00
{1032} normal block at 0x000001B41DB8ED40, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x000001B41DBA4A10, 8 bytes long.
Data: < W > B0 57 BA 1D B4 01 00 00
{294} normal block at 0x000001B41DB91EB0, 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 0x000001B41DBA48D0, 16 bytes long.
Data: < V > B8 56 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B41DBA4FB0, 16 bytes long.
Data: < V > 90 56 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B41DBA0730, 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 0x000001B41DBA46A0, 16 bytes long.
Data: <hV > 68 56 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B41DBA4790, 16 bytes long.
Data: <@V > 40 56 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B41DBA5320, 16 bytes long.
Data: < V > 18 56 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B41DBA5230, 16 bytes long.
Data: < U > F0 55 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B41DBA3B40, 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 0x000001B41DBA4C90, 16 bytes long.
Data: < > A8 06 B9 1D B4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B41DBA1630, 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 0x000001B41DBA4650, 16 bytes long.
Data: < > 80 06 B9 1D B4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B41DBA4740, 16 bytes long.
Data: <X > 58 06 B9 1D B4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B41DBA51E0, 16 bytes long.
Data: <0 > 30 06 B9 1D B4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B41DBA5190, 16 bytes long.
Data: < > 08 06 B9 1D B4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B41DBA4600, 16 bytes long.
Data: < > E0 05 B9 1D B4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B41DBA5140, 16 bytes long.
Data: < > B8 05 B9 1D B4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B41DBA13F0, 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 0x000001B41DBA52D0, 16 bytes long.
Data: < > 90 05 B9 1D B4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B41DB90590, 320 bytes long.
Data: < R > D0 52 BA 1D B4 01 00 00 F0 13 BA 1D B4 01 00 00
{273} normal block at 0x000001B41DBA49C0, 16 bytes long.
Data: < U > D0 55 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B41DBA4F60, 16 bytes long.
Data: < U > A8 55 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B41DBA07F0, 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 0x000001B41DBA4E70, 16 bytes long.
Data: < U > 80 55 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B41DBA12D0, 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 0x000001B41DBA4B00, 16 bytes long.
Data: < T > C8 54 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B41DBA4E20, 16 bytes long.
Data: < T > A0 54 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B41DBA4CE0, 16 bytes long.
Data: <xT > 78 54 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B41DBA4510, 16 bytes long.
Data: <PT > 50 54 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B41DBA4970, 16 bytes long.
Data: <(T > 28 54 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B41DBA4D30, 16 bytes long.
Data: < T > 00 54 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B41DBA4880, 16 bytes long.
Data: < : > D0 3A BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B41DBA3AD0, 40 bytes long.
Data: < H > 80 48 BA 1D B4 01 00 00 10 F2 B8 1D B4 01 00 00
{259} normal block at 0x000001B41DBA4DD0, 16 bytes long.
Data: < S > E0 53 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B41DBA4920, 16 bytes long.
Data: < S > B8 53 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B41DBA08B0, 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 0x000001B41DBA45B0, 16 bytes long.
Data: < S > 90 53 BA 1D B4 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B41DBA5390, 992 bytes long.
Data: < E > B0 45 BA 1D B4 01 00 00 B0 08 BA 1D B4 01 00 00
{91} normal block at 0x000001B41DBA10F0, 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 0x000001B41DB9D630, 16 bytes long.
Data: < > E0 C5 B8 1D B4 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001B41DB8C5E0, 40 bytes long.
Data: <0 > 30 D6 B9 1D B4 01 00 00 F0 10 BA 1D B4 01 00 00
{68} normal block at 0x000001B41DB9D4A0, 16 bytes long.
Data: < c > 80 EA 85 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B41DB9DDB0, 16 bytes long.
Data: <@ c > 40 E9 85 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B41DB9D270, 16 bytes long.
Data: < W c > F8 57 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B41DB9DE00, 16 bytes long.
Data: < W c > D8 57 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B41DB9D540, 16 bytes long.
Data: <P c > 50 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B41DB9D2C0, 16 bytes long.
Data: <0 c > 30 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B41DB9DC20, 16 bytes long.
Data: < c > E0 02 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B41DB9D040, 16 bytes long.
Data: < c > 10 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B41DB9D900, 16 bytes long.
Data: <p c > 70 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B41DB9DCC0, 16 bytes long.
Data: < c > 18 C0 80 63 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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