Task 38640227
| Name | BACE_A15_A17_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND1361_0 |
| Workunit | 31587633 |
| Created | 1 May 2026, 10:10:22 UTC |
| Sent | 1 May 2026, 10:10:29 UTC |
| Report deadline | 6 May 2026, 10:10:29 UTC |
| Received | 2 May 2026, 9:21:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651976 |
| Run time | 4 hours 16 min 10 sec |
| CPU time | 4 hours 1 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 50,494.97 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 680.64 MB |
| Peak swap size | 12.94 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:38:16 (51504): wrapper (7.9.26016): starting
06:38:16 (51504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A17_0.pdb
QB_A15_A17_0.xml
QB_A15_A17.inpcrd
QB_A15_A17_input.yaml
QB_A15_A17.pdb
QB_A15_A17.prmtop
QB_A15_A17_sys.xml
run.bat
run.sh
06:38:17 (51504): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:38:17 (51504): 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:\Boinc\004\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:\Boinc\004\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.
tar: run.log: file changed as we read it
11:19:32 (51504): C:/Windows/system32/cmd.exe exited; CPU time 14503.921875
11:19:32 (51504): 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: 476356085 bytes.
Dumping objects ->
{3835645} normal block at 0x000002C4EDA04A90, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835634} normal block at 0x000002C4EF8B5E70, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835623} normal block at 0x000002C4EF8B6830, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{3835612} normal block at 0x000002C4EF8B67D0, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835601} normal block at 0x000002C4EF8B6230, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835570} normal block at 0x000002C4EDA049B0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835559} normal block at 0x000002C4EDA69D90, 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) : {3835556} normal block at 0x000002C4ED9FD3E0, 8 bytes long.
Data: < óíÄ > 00 00 F3 ED C4 02 00 00
{3834731} normal block at 0x000002C4EDA6A340, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x000002C4ED9FD2A0, 8 bytes long.
Data: <pמíÄ > 70 D7 9E ED C4 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002C4ED9F11A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002C4ED9F2550, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000002C4EDA055C0, 16 bytes long.
Data: <xf íÄ > 78 66 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002C4EDA05F70, 16 bytes long.
Data: <Pf íÄ > 50 66 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002C4EDA011C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000002C4EDA05480, 16 bytes long.
Data: <(f íÄ > 28 66 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002C4EDA05DE0, 16 bytes long.
Data: < f íÄ > 00 66 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002C4EDA05D90, 16 bytes long.
Data: <Øe íÄ > D8 65 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002C4EDA05750, 16 bytes long.
Data: <°e íÄ > B0 65 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002C4EDA04860, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000002C4EDA05CF0, 16 bytes long.
Data: <ÈòžíÄ > C8 F2 9E ED C4 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002C4EDA01100, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000002C4EDA05520, 16 bytes long.
Data: < òžíÄ > A0 F2 9E ED C4 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002C4EDA06150, 16 bytes long.
Data: <xòžíÄ > 78 F2 9E ED C4 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002C4EDA057F0, 16 bytes long.
Data: <PòžíÄ > 50 F2 9E ED C4 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002C4EDA06060, 16 bytes long.
Data: <(òžíÄ > 28 F2 9E ED C4 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002C4EDA05CA0, 16 bytes long.
Data: < òžíÄ > 00 F2 9E ED C4 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002C4EDA05C50, 16 bytes long.
Data: <ØñžíÄ > D8 F1 9E ED C4 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C4EDA00F80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000002C4EDA05B10, 16 bytes long.
Data: <°ñžíÄ > B0 F1 9E ED C4 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C4ED9EF1B0, 320 bytes long.
Data: < [ íÄ  íÄ > 10 5B A0 ED C4 02 00 00 80 0F A0 ED C4 02 00 00
{279} normal block at 0x000002C4EDA062E0, 16 bytes long.
Data: < e íÄ > 90 65 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C4EDA05E30, 16 bytes long.
Data: <he íÄ > 68 65 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002C4EDA009E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000002C4EDA05B60, 16 bytes long.
Data: <@e íÄ > 40 65 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002C4EDA00E60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000002C4EDA05570, 16 bytes long.
Data: < d íÄ > 88 64 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002C4EDA058E0, 16 bytes long.
Data: <`d íÄ > 60 64 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002C4EDA05AC0, 16 bytes long.
Data: <8d íÄ > 38 64 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002C4EDA054D0, 16 bytes long.
Data: < d íÄ > 10 64 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002C4EDA05F20, 16 bytes long.
Data: <èc íÄ > E8 63 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002C4EDA06290, 16 bytes long.
Data: <Àc íÄ > C0 63 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C4EDA05A70, 16 bytes long.
Data: <ÀL íÄ > C0 4C A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002C4EDA04CC0, 40 bytes long.
Data: <pZ íÄ °I íÄ > 70 5A A0 ED C4 02 00 00 B0 49 A0 ED C4 02 00 00
{265} normal block at 0x000002C4EDA059D0, 16 bytes long.
Data: < c íÄ > A0 63 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002C4EDA06010, 16 bytes long.
Data: <xc íÄ > 78 63 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002C4EDA00F20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000002C4EDA05610, 16 bytes long.
Data: <Pc íÄ > 50 63 A0 ED C4 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002C4EDA06350, 992 bytes long.
Data: < V íÄ  íÄ > 10 56 A0 ED C4 02 00 00 20 0F A0 ED C4 02 00 00
{97} normal block at 0x000002C4EDA01280, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002C4ED9FD0C0, 16 bytes long.
Data: < äžíÄ > 00 E4 9E ED C4 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002C4ED9EE400, 40 bytes long.
Data: <ÀПíÄ  íÄ > C0 D0 9F ED C4 02 00 00 80 12 A0 ED C4 02 00 00
{74} normal block at 0x000002C4ED9FD7A0, 16 bytes long.
Data: < êdÞö > 80 EA 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002C4ED9FD930, 16 bytes long.
Data: <@édÞö > 40 E9 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002C4ED9FDDE0, 16 bytes long.
Data: <øWaÞö > F8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002C4ED9FD390, 16 bytes long.
Data: <ØWaÞö > D8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002C4ED9FD1B0, 16 bytes long.
Data: <P aÞö > 50 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002C4ED9FDBB0, 16 bytes long.
Data: <0 aÞö > 30 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002C4ED9FCEE0, 16 bytes long.
Data: <à aÞö > E0 02 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C4ED9FD070, 16 bytes long.
Data: < aÞö > 10 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C4ED9FD980, 16 bytes long.
Data: <p aÞö > 70 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C4ED9FD2F0, 16 bytes long.
Data: < À_Þö > 18 C0 5F DE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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