Task 38641501
| Name | BACE_A27_A28_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND5237_0 |
| Workunit | 31588668 |
| Created | 2 May 2026, 19:08:56 UTC |
| Sent | 2 May 2026, 19:09:05 UTC |
| Report deadline | 7 May 2026, 19:09:05 UTC |
| Received | 3 May 2026, 8:34:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652185 |
| Run time | 2 hours 34 min 41 sec |
| CPU time | 2 hours 33 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,756.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 664.43 MB |
| Peak swap size | 6.90 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:00:08 (12900): wrapper (7.9.26016): starting
08:00:08 (12900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A28_0.pdb
QB_A27_A28_0.xml
QB_A27_A28.inpcrd
QB_A27_A28_input.yaml
QB_A27_A28.pdb
QB_A27_A28.prmtop
QB_A27_A28_sys.xml
run.bat
run.sh
08:00:09 (12900): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:00:09 (12900): 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\1\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\1\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
10:34:10 (12900): C:/Windows/system32/cmd.exe exited; CPU time 9225.562500
10:34:10 (12900): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 132677635 bytes.
Dumping objects ->
{3835231} normal block at 0x0000020CF31F8BA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835220} normal block at 0x0000020CF31F95B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x0000020CF31F9310, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835198} normal block at 0x0000020CF31F8970, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835187} normal block at 0x0000020CF31F8DD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835156} normal block at 0x0000020CF4DF86A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835145} normal block at 0x0000020CF322D1D0, 141 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) : {3835142} normal block at 0x0000020CF31D00B0, 8 bytes long.
Data: < ó > 00 00 1A F3 0C 02 00 00
{3834545} normal block at 0x0000020CF322D780, 141 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 0x0000020CF31D0470, 8 bytes long.
Data: < Kåô > A0 4B E5 F4 0C 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020CF31C6640, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020CF31C7BA0, 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 0x0000020CF31D5330, 16 bytes long.
Data: <xe ó > 78 65 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020CF31D5C90, 16 bytes long.
Data: <Pe ó > 50 65 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020CF31D1420, 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 0x0000020CF31D5790, 16 bytes long.
Data: <(e ó > 28 65 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020CF31D53D0, 16 bytes long.
Data: < e ó > 00 65 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020CF31D5B50, 16 bytes long.
Data: <Ød ó > D8 64 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020CF31D5B00, 16 bytes long.
Data: <°d ó > B0 64 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020CF31D3640, 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 0x0000020CF31D5740, 16 bytes long.
Data: <¸ü ó > B8 FC 1B F3 0C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020CF31D12A0, 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 0x0000020CF31D5AB0, 16 bytes long.
Data: < ü ó > 90 FC 1B F3 0C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020CF31D56A0, 16 bytes long.
Data: <hü ó > 68 FC 1B F3 0C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020CF31D5A10, 16 bytes long.
Data: <@ü ó > 40 FC 1B F3 0C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020CF31D5290, 16 bytes long.
Data: < ü ó > 18 FC 1B F3 0C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020CF31D56F0, 16 bytes long.
Data: <ðû ó > F0 FB 1B F3 0C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020CF31D5970, 16 bytes long.
Data: <Èû ó > C8 FB 1B F3 0C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020CF31D1120, 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 0x0000020CF31D59C0, 16 bytes long.
Data: < û ó > A0 FB 1B F3 0C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020CF31BFBA0, 320 bytes long.
Data: <ÀY ó ó > C0 59 1D F3 0C 02 00 00 20 11 1D F3 0C 02 00 00
{277} normal block at 0x0000020CF31D5C40, 16 bytes long.
Data: < d ó > 90 64 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020CF31D5920, 16 bytes long.
Data: <hd ó > 68 64 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020CF31D1540, 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 0x0000020CF31D5FB0, 16 bytes long.
Data: <@d ó > 40 64 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020CF31D1240, 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 0x0000020CF31D58D0, 16 bytes long.
Data: < c ó > 88 63 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020CF31D5880, 16 bytes long.
Data: <`c ó > 60 63 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020CF31D5470, 16 bytes long.
Data: <8c ó > 38 63 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020CF31D5BF0, 16 bytes long.
Data: < c ó > 10 63 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020CF31D5650, 16 bytes long.
Data: <èb ó > E8 62 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020CF31D5A60, 16 bytes long.
Data: <Àb ó > C0 62 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020CF31D5D30, 16 bytes long.
Data: <@= ó > 40 3D 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020CF31D3D40, 40 bytes long.
Data: <0] ó  †ßô > 30 5D 1D F3 0C 02 00 00 A0 86 DF F4 0C 02 00 00
{263} normal block at 0x0000020CF31D5830, 16 bytes long.
Data: < b ó > A0 62 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020CF31D5E20, 16 bytes long.
Data: <xb ó > 78 62 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020CF31D14E0, 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 0x0000020CF31D5420, 16 bytes long.
Data: <Pb ó > 50 62 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020CF31D6250, 992 bytes long.
Data: < T ó à ó > 20 54 1D F3 0C 02 00 00 E0 14 1D F3 0C 02 00 00
{95} normal block at 0x0000020CF31D1060, 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 0x0000020CF31CFB10, 16 bytes long.
Data: <À9 ó > C0 39 1D F3 0C 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000020CF31D39C0, 40 bytes long.
Data: < û ó ` ó > 10 FB 1C F3 0C 02 00 00 60 10 1D F3 0C 02 00 00
{72} normal block at 0x0000020CF31CF930, 16 bytes long.
Data: < êôM÷ > 80 EA F4 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020CF31CFA70, 16 bytes long.
Data: <@éôM÷ > 40 E9 F4 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020CF31CFDE0, 16 bytes long.
Data: <øWñM÷ > F8 57 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020CF31D02E0, 16 bytes long.
Data: <ØWñM÷ > D8 57 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020CF31CF8E0, 16 bytes long.
Data: <P ñM÷ > 50 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020CF31CFA20, 16 bytes long.
Data: <0 ñM÷ > 30 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020CF31D0010, 16 bytes long.
Data: <à ñM÷ > E0 02 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020CF31D0560, 16 bytes long.
Data: < ñM÷ > 10 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020CF31D0600, 16 bytes long.
Data: <p ñM÷ > 70 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020CF31CF9D0, 16 bytes long.
Data: < ÀïM÷ > 18 C0 EF 4D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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