Task 38645179
| Name | tnks2_A23_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-5-6-RND7725_0 |
| Workunit | 31590203 |
| Created | 13 May 2026, 23:29:51 UTC |
| Sent | 13 May 2026, 23:29:55 UTC |
| Report deadline | 18 May 2026, 23:29:55 UTC |
| Received | 14 May 2026, 4:25:18 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630776 |
| Run time | 4 hours 40 min 33 sec |
| CPU time | 4 hours 40 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,050.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 885.67 MB |
| Peak swap size | 12.71 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:32:40 (27872): wrapper (7.9.26016): starting
18:32:40 (27872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A13_0.pdb
QB_A23_A13_0.xml
QB_A23_A13.inpcrd
QB_A23_A13_input.yaml
QB_A23_A13.pdb
QB_A23_A13.prmtop
QB_A23_A13_sys.xml
run.bat
run.sh
18:32:42 (27872): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:32:42 (27872): 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\5\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\5\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
23:24:38 (27872): C:/Windows/system32/cmd.exe exited; CPU time 16833.218750
23:24:38 (27872): 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: 328942171 bytes.
Dumping objects ->
{3835445} normal block at 0x000001C754BE55B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835434} normal block at 0x000001C754BE4A50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835423} normal block at 0x000001C752EE56C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835412} normal block at 0x000001C752EE55E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835401} normal block at 0x000001C752EE5570, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835370} normal block at 0x000001C754B88E90, 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) : {3835357} normal block at 0x000001C752EDBCB0, 8 bytes long.
Data: < èRÇ > 00 00 E8 52 C7 01 00 00
{3833973} normal block at 0x000001C752EDC070, 8 bytes long.
Data: < ZÁTÇ > 80 5A C1 54 C7 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001C752ED6F60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001C752ED8690, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001C752EE6570, 16 bytes long.
Data: <(vîRÇ > 28 76 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001C752EE7150, 16 bytes long.
Data: < vîRÇ > 00 76 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001C752EE25E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001C752EE7100, 16 bytes long.
Data: <ØuîRÇ > D8 75 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C752EE6520, 16 bytes long.
Data: <°uîRÇ > B0 75 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C752EE64D0, 16 bytes long.
Data: < uîRÇ > 88 75 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C752EE6ED0, 16 bytes long.
Data: <`uîRÇ > 60 75 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C752EE5960, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001C752EE6E80, 16 bytes long.
Data: <ØÎìRÇ > D8 CE EC 52 C7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C752EE2460, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001C752EE7290, 16 bytes long.
Data: <°ÎìRÇ > B0 CE EC 52 C7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C752EE6E30, 16 bytes long.
Data: < ÎìRÇ > 88 CE EC 52 C7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C752EE6F70, 16 bytes long.
Data: <`ÎìRÇ > 60 CE EC 52 C7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C752EE6430, 16 bytes long.
Data: <8ÎìRÇ > 38 CE EC 52 C7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C752EE6CA0, 16 bytes long.
Data: < ÎìRÇ > 10 CE EC 52 C7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C752EE7240, 16 bytes long.
Data: <èÍìRÇ > E8 CD EC 52 C7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C752EE24C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001C752EE6C50, 16 bytes long.
Data: <ÀÍìRÇ > C0 CD EC 52 C7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C752ECCDC0, 320 bytes long.
Data: <PlîRÇ À$îRÇ > 50 6C EE 52 C7 01 00 00 C0 24 EE 52 C7 01 00 00
{282} normal block at 0x000001C752EE71F0, 16 bytes long.
Data: <@uîRÇ > 40 75 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C752EE6BB0, 16 bytes long.
Data: < uîRÇ > 18 75 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C752EE2700, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001C752EE68E0, 16 bytes long.
Data: <ðtîRÇ > F0 74 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C752EE2580, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001C752EE63E0, 16 bytes long.
Data: <8tîRÇ > 38 74 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C752EE6340, 16 bytes long.
Data: < tîRÇ > 10 74 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C752EE6A20, 16 bytes long.
Data: <èsîRÇ > E8 73 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C752EE6B60, 16 bytes long.
Data: <ÀsîRÇ > C0 73 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C752EE6660, 16 bytes long.
Data: < sîRÇ > 98 73 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C752EE6DE0, 16 bytes long.
Data: <psîRÇ > 70 73 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C752EE67A0, 16 bytes long.
Data: <0WîRÇ > 30 57 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C752EE5730, 40 bytes long.
Data: < gîRÇ Ž¸TÇ > A0 67 EE 52 C7 01 00 00 90 8E B8 54 C7 01 00 00
{268} normal block at 0x000001C752EE7010, 16 bytes long.
Data: <PsîRÇ > 50 73 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C752EE6D90, 16 bytes long.
Data: <(sîRÇ > 28 73 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C752EE2400, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001C752EE6B10, 16 bytes long.
Data: < sîRÇ > 00 73 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C752EE7300, 992 bytes long.
Data: < kîRÇ $îRÇ > 10 6B EE 52 C7 01 00 00 00 24 EE 52 C7 01 00 00
{100} normal block at 0x000001C752EE2C40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001C752EDC110, 16 bytes long.
Data: <PVîRÇ > 50 56 EE 52 C7 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001C752EE5650, 40 bytes long.
Data: < ÁíRÇ @,îRÇ > 10 C1 ED 52 C7 01 00 00 40 2C EE 52 C7 01 00 00
{77} normal block at 0x000001C752EDC2F0, 16 bytes long.
Data: < êZj÷ > 80 EA 5A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001C752EDBEE0, 16 bytes long.
Data: <@éZj÷ > 40 E9 5A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001C752EDCBB0, 16 bytes long.
Data: <øWWj÷ > F8 57 57 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001C752EDC7A0, 16 bytes long.
Data: <ØWWj÷ > D8 57 57 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001C752EDBFD0, 16 bytes long.
Data: <P Wj÷ > 50 04 57 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C752EDC5C0, 16 bytes long.
Data: <0 Wj÷ > 30 04 57 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C752EDCC00, 16 bytes long.
Data: <à Wj÷ > E0 02 57 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C752EDCA70, 16 bytes long.
Data: < Wj÷ > 10 04 57 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C752EDCA20, 16 bytes long.
Data: <p Wj÷ > 70 04 57 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C752EDC430, 16 bytes long.
Data: < ÀUj÷ > 18 C0 55 6A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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