Task 38644627
| Name | BACE_A06_A11_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND1501_0 |
| Workunit | 31590069 |
| Created | 9 May 2026, 2:35:58 UTC |
| Sent | 9 May 2026, 2:35:59 UTC |
| Report deadline | 14 May 2026, 2:35:59 UTC |
| Received | 9 May 2026, 4:50:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640732 |
| Run time | 2 hours 14 min 23 sec |
| CPU time | 2 hours 14 min 23 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 109,332.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 678.63 MB |
| Peak swap size | 13.19 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:36:54 (23184): wrapper (7.9.26016): starting
03:36:54 (23184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A11_0.pdb
QB_A06_A11_0.xml
QB_A06_A11.inpcrd
QB_A06_A11_input.yaml
QB_A06_A11.pdb
QB_A06_A11.prmtop
QB_A06_A11_sys.xml
run.bat
run.sh
03:36:55 (23184): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:36:55 (23184): 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\32\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\32\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
05:48:13 (23184): C:/Windows/system32/cmd.exe exited; CPU time 8063.750000
05:48:13 (23184): 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: 144535751 bytes.
Dumping objects ->
{3835192} normal block at 0x00000254BBC3C880, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x00000254BBC3D140, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835170} normal block at 0x00000254BBC3C7A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835159} normal block at 0x00000254B9F04A30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835148} normal block at 0x00000254B9F049C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835117} normal block at 0x00000254BBC881C0, 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) : {3835104} normal block at 0x00000254B9EFDA80, 8 bytes long.
Data: < ;ºT > 00 00 3B BA 54 02 00 00
{3833961} normal block at 0x00000254B9EFDE40, 8 bytes long.
Data: <ÐFλT > D0 46 CE BB 54 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000254B9EF1470, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000254B9EF1F80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000254B9F05640, 16 bytes long.
Data: <øfð¹T > F8 66 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000254B9F057D0, 16 bytes long.
Data: <Ðfð¹T > D0 66 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000254B9F013C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000254B9F05E60, 16 bytes long.
Data: <¨fð¹T > A8 66 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000254B9F055F0, 16 bytes long.
Data: < fð¹T > 80 66 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000254B9F056E0, 16 bytes long.
Data: <Xfð¹T > 58 66 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000254B9F05CD0, 16 bytes long.
Data: <0fð¹T > 30 66 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000254B9F04F00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000254B9F06130, 16 bytes long.
Data: < ï¹T > 18 00 EF B9 54 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000254B9F00A60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000254B9F05C80, 16 bytes long.
Data: <ðÿî¹T > F0 FF EE B9 54 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000254B9F05690, 16 bytes long.
Data: <Èÿî¹T > C8 FF EE B9 54 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000254B9F05D70, 16 bytes long.
Data: < ÿî¹T > A0 FF EE B9 54 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000254B9F05460, 16 bytes long.
Data: <xÿî¹T > 78 FF EE B9 54 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000254B9F05F00, 16 bytes long.
Data: <Pÿî¹T > 50 FF EE B9 54 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000254B9F05E10, 16 bytes long.
Data: <(ÿî¹T > 28 FF EE B9 54 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000254B9F00E20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000254B9F05780, 16 bytes long.
Data: < ÿî¹T > 00 FF EE B9 54 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000254B9EEFF00, 320 bytes long.
Data: < Wð¹T ð¹T > 80 57 F0 B9 54 02 00 00 20 0E F0 B9 54 02 00 00
{276} normal block at 0x00000254B9F05B40, 16 bytes long.
Data: < fð¹T > 10 66 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000254B9F05DC0, 16 bytes long.
Data: <èeð¹T > E8 65 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000254B9F00DC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000254B9F062C0, 16 bytes long.
Data: <Àeð¹T > C0 65 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000254B9F00C40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000254B9F06090, 16 bytes long.
Data: < eð¹T > 08 65 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000254B9F054B0, 16 bytes long.
Data: <àdð¹T > E0 64 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000254B9F05410, 16 bytes long.
Data: <¸dð¹T > B8 64 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000254B9F061D0, 16 bytes long.
Data: < dð¹T > 90 64 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000254B9F06040, 16 bytes long.
Data: <hdð¹T > 68 64 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000254B9F059B0, 16 bytes long.
Data: <@dð¹T > 40 64 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000254B9F05960, 16 bytes long.
Data: < Nð¹T > 90 4E F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000254B9F04E90, 40 bytes long.
Data: <`Yð¹T À È»T > 60 59 F0 B9 54 02 00 00 C0 81 C8 BB 54 02 00 00
{262} normal block at 0x00000254B9F05C30, 16 bytes long.
Data: < dð¹T > 20 64 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000254B9F05AA0, 16 bytes long.
Data: <øcð¹T > F8 63 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000254B9F01420, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000254B9F05820, 16 bytes long.
Data: <Ðcð¹T > D0 63 F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000254B9F063D0, 992 bytes long.
Data: < Xð¹T ð¹T > 20 58 F0 B9 54 02 00 00 20 14 F0 B9 54 02 00 00
{94} normal block at 0x00000254B9F01120, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000254B9EFDDF0, 16 bytes long.
Data: < Nð¹T > 20 4E F0 B9 54 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000254B9F04E20, 40 bytes long.
Data: <ðÝï¹T ð¹T > F0 DD EF B9 54 02 00 00 20 11 F0 B9 54 02 00 00
{71} normal block at 0x00000254B9EFE020, 16 bytes long.
Data: < êñ…ö > 80 EA F1 85 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000254B9EFDC60, 16 bytes long.
Data: <@éñ…ö > 40 E9 F1 85 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000254B9EFDC10, 16 bytes long.
Data: <øWî…ö > F8 57 EE 85 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000254B9EFDD00, 16 bytes long.
Data: <ØWî…ö > D8 57 EE 85 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000254B9EFDF80, 16 bytes long.
Data: <P î…ö > 50 04 EE 85 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000254B9EFD7B0, 16 bytes long.
Data: <0 î…ö > 30 04 EE 85 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000254B9EFDBC0, 16 bytes long.
Data: <à î…ö > E0 02 EE 85 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000254B9EFD490, 16 bytes long.
Data: < î…ö > 10 04 EE 85 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000254B9EFDF30, 16 bytes long.
Data: <p î…ö > 70 04 EE 85 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000254B9EFD440, 16 bytes long.
Data: < Àì…ö > 18 C0 EC 85 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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