Task 38613898
| Name | TYK2_A15_A01_r0_2-QUICO_ATM_OpenFF_TYK2-5-6-RND5713_1 |
| Workunit | 31566185 |
| Created | 17 Apr 2026, 3:55:43 UTC |
| Sent | 17 Apr 2026, 3:55:46 UTC |
| Report deadline | 22 Apr 2026, 3:55:46 UTC |
| Received | 17 Apr 2026, 8:44:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 604231 |
| Run time | 3 hours 1 min 1 sec |
| CPU time | 3 hours 1 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,585.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 721.70 MB |
| Peak swap size | 13.18 GB |
| Peak disk usage | 4.20 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:42:04 (17264): wrapper (7.9.26016): starting
00:42:04 (17264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
00:42:05 (17264): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:42:05 (17264): 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 'M:\BOINC\slots\30\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 'M:\BOINC\slots\30\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
03:41:28 (17264): C:/Windows/system32/cmd.exe exited; CPU time 10861.281250
03:41:28 (17264): 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: 178747047 bytes.
Dumping objects ->
{3835623} normal block at 0x000002CE9E974FD0, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835612} normal block at 0x000002CEA07AFBC0, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835601} normal block at 0x000002CEA07AF800, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835590} normal block at 0x000002CEA07AF980, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835579} normal block at 0x000002CEA07B06A0, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835548} normal block at 0x000002CE9E974F60, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835537} normal block at 0x000002CE9E9DA5F0, 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) : {3835534} normal block at 0x000002CE9E96D3E0, 8 bytes long.
Data: < ážÎ > 00 00 E1 9E CE 02 00 00
{3834734} normal block at 0x000002CE9E9D9F70, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000002CE9E96D200, 8 bytes long.
Data: < u{ Î > 00 75 7B A0 CE 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002CE9E961020, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002CE9E962410, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002CE9E975E40, 16 bytes long.
Data: <øi—žÎ > F8 69 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002CE9E976520, 16 bytes long.
Data: <Ði—žÎ > D0 69 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002CE9E96FD30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002CE9E976250, 16 bytes long.
Data: <¨i—žÎ > A8 69 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002CE9E975800, 16 bytes long.
Data: < i—žÎ > 80 69 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002CE9E9763E0, 16 bytes long.
Data: <Xi—žÎ > 58 69 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002CE9E975DF0, 16 bytes long.
Data: <0i—žÎ > 30 69 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002CE9E974E10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002CE9E975DA0, 16 bytes long.
Data: <¨ï•žÎ > A8 EF 95 9E CE 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002CE9E96F610, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002CE9E9764D0, 16 bytes long.
Data: < Π> 80 EF 95 9E CE 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002CE9E975C60, 16 bytes long.
Data: <XΠ> 58 EF 95 9E CE 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002CE9E975760, 16 bytes long.
Data: <0Π> 30 EF 95 9E CE 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002CE9E975BC0, 16 bytes long.
Data: < Π> 08 EF 95 9E CE 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002CE9E975940, 16 bytes long.
Data: <àΠ> E0 EE 95 9E CE 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002CE9E9758F0, 16 bytes long.
Data: <¸î•žÎ > B8 EE 95 9E CE 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002CE9E96F6D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002CE9E975710, 16 bytes long.
Data: < Π> 90 EE 95 9E CE 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002CE9E95EE90, 320 bytes long.
Data: < W—žÎ Ðö–žÎ > 10 57 97 9E CE 02 00 00 D0 F6 96 9E CE 02 00 00
{277} normal block at 0x000002CE9E976200, 16 bytes long.
Data: < i—žÎ > 10 69 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002CE9E976070, 16 bytes long.
Data: <èh—žÎ > E8 68 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002CE9E96FB50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002CE9E975CB0, 16 bytes long.
Data: <Àh—žÎ > C0 68 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002CE9E96FCD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002CE9E976610, 16 bytes long.
Data: < h—žÎ > 08 68 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002CE9E975D00, 16 bytes long.
Data: <àg—žÎ > E0 67 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002CE9E975D50, 16 bytes long.
Data: <¸g—žÎ > B8 67 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002CE9E976390, 16 bytes long.
Data: < g—žÎ > 90 67 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002CE9E975F80, 16 bytes long.
Data: <hg—žÎ > 68 67 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002CE9E976480, 16 bytes long.
Data: <@g—žÎ > 40 67 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002CE9E9757B0, 16 bytes long.
Data: <ÀL—žÎ > C0 4C 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002CE9E974CC0, 40 bytes long.
Data: <°W—žÎ `O—žÎ > B0 57 97 9E CE 02 00 00 60 4F 97 9E CE 02 00 00
{263} normal block at 0x000002CE9E975B70, 16 bytes long.
Data: < g—žÎ > 20 67 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002CE9E976340, 16 bytes long.
Data: <øf—žÎ > F8 66 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002CE9E96F790, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002CE9E975AD0, 16 bytes long.
Data: <Ðf—žÎ > D0 66 97 9E CE 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002CE9E9766D0, 992 bytes long.
Data: <ÐZ—žÎ ÷–žÎ > D0 5A 97 9E CE 02 00 00 90 F7 96 9E CE 02 00 00
{95} normal block at 0x000002CE9E96F4F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002CE9E96D250, 16 bytes long.
Data: <°)–žÎ > B0 29 96 9E CE 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002CE9E9629B0, 40 bytes long.
Data: <PÒ–žÎ ðô–žÎ > 50 D2 96 9E CE 02 00 00 F0 F4 96 9E CE 02 00 00
{72} normal block at 0x000002CE9E96E0B0, 16 bytes long.
Data: < êž×÷ > 80 EA 9E D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002CE9E96DB60, 16 bytes long.
Data: <@éž×÷ > 40 E9 9E D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002CE9E96D890, 16 bytes long.
Data: <øW›×÷ > F8 57 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002CE9E96D7A0, 16 bytes long.
Data: <ØW›×÷ > D8 57 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002CE9E96D8E0, 16 bytes long.
Data: <P ›×÷ > 50 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002CE9E96E150, 16 bytes long.
Data: <0 ›×÷ > 30 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002CE9E96D7F0, 16 bytes long.
Data: <à ›×÷ > E0 02 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002CE9E96D840, 16 bytes long.
Data: < ›×÷ > 10 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002CE9E96DDE0, 16 bytes long.
Data: <p ›×÷ > 70 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002CE9E96DAC0, 16 bytes long.
Data: < À ×÷ > 18 C0 99 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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