Task 38598547
| Name | BACE_A18_A19_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND4616_0 |
| Workunit | 31553703 |
| Created | 8 Apr 2026, 10:17:17 UTC |
| Sent | 8 Apr 2026, 10:17:30 UTC |
| Report deadline | 13 Apr 2026, 10:17:30 UTC |
| Received | 8 Apr 2026, 14:18:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648012 |
| Run time | 3 hours 40 min 35 sec |
| CPU time | 3 hours 40 min 35 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 26,737.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 676.45 MB |
| Peak swap size | 9.86 GB |
| Peak disk usage | 3.53 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:40:45 (32068): wrapper (7.9.26016): starting
03:40:45 (32068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A19_0.pdb
QB_A18_A19_0.xml
QB_A18_A19.inpcrd
QB_A18_A19_input.yaml
QB_A18_A19.pdb
QB_A18_A19.prmtop
QB_A18_A19_sys.xml
run.bat
run.sh
03:40:46 (32068): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:40:46 (32068): 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\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:\ProgramData\BOINC\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
07:17:55 (32068): C:/Windows/system32/cmd.exe exited; CPU time 13235.968750
07:17:55 (32068): 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: 232463273 bytes.
Dumping objects ->
{3835428} normal block at 0x000002700CFE5F60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835417} normal block at 0x000002700CFE6510, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835406} normal block at 0x000002700CFE6430, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835395} normal block at 0x000002700CFE64A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835384} normal block at 0x000002700CFE6040, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835353} normal block at 0x000002700F039B70, 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) : {3835340} normal block at 0x000002700CFDDDD0, 8 bytes long.
Data: < ÷ p > 00 00 F7 0C 70 02 00 00
{3833957} normal block at 0x000002700CFDD790, 8 bytes long.
Data: <ð4 p > F0 34 09 0F 70 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002700CFD10A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002700CFD20F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002700CFE4AB0, 16 bytes long.
Data: <8]þ p > 38 5D FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002700CFE5460, 16 bytes long.
Data: < ]þ p > 10 5D FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002700CFE0850, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002700CFE4DD0, 16 bytes long.
Data: <è\þ p > E8 5C FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002700CFE5500, 16 bytes long.
Data: <À\þ p > C0 5C FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002700CFE51E0, 16 bytes long.
Data: < \þ p > 98 5C FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002700CFE4D80, 16 bytes long.
Data: <p\þ p > 70 5C FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002700CFE5FD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002700CFE46F0, 16 bytes long.
Data: < íü p > 88 ED FC 0C 70 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002700CFE15D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002700CFE4830, 16 bytes long.
Data: <`íü p > 60 ED FC 0C 70 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002700CFE5320, 16 bytes long.
Data: <8íü p > 38 ED FC 0C 70 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002700CFE4920, 16 bytes long.
Data: < íü p > 10 ED FC 0C 70 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002700CFE4F10, 16 bytes long.
Data: <èìü p > E8 EC FC 0C 70 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002700CFE5410, 16 bytes long.
Data: <Àìü p > C0 EC FC 0C 70 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002700CFE49C0, 16 bytes long.
Data: < ìü p > 98 EC FC 0C 70 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002700CFE0A90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002700CFE4B50, 16 bytes long.
Data: <pìü p > 70 EC FC 0C 70 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002700CFCEC70, 320 bytes long.
Data: <PKþ p þ p > 50 4B FE 0C 70 02 00 00 90 0A FE 0C 70 02 00 00
{274} normal block at 0x000002700CFE4650, 16 bytes long.
Data: <P\þ p > 50 5C FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002700CFE48D0, 16 bytes long.
Data: <(\þ p > 28 5C FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002700CFE1090, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002700CFE4BF0, 16 bytes long.
Data: < \þ p > 00 5C FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002700CFE0C10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002700CFE4D30, 16 bytes long.
Data: <H[þ p > 48 5B FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002700CFE4970, 16 bytes long.
Data: < [þ p > 20 5B FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002700CFE4C40, 16 bytes long.
Data: <øZþ p > F8 5A FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002700CFE54B0, 16 bytes long.
Data: <ÐZþ p > D0 5A FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002700CFE4A60, 16 bytes long.
Data: <¨Zþ p > A8 5A FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002700CFE5140, 16 bytes long.
Data: < Zþ p > 80 5A FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002700CFE4A10, 16 bytes long.
Data: <PÀü p > 50 C0 FC 0C 70 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002700CFCC050, 40 bytes long.
Data: < Jþ p p› p > 10 4A FE 0C 70 02 00 00 70 9B 03 0F 70 02 00 00
{260} normal block at 0x000002700CFE4CE0, 16 bytes long.
Data: <`Zþ p > 60 5A FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002700CFE55A0, 16 bytes long.
Data: <8Zþ p > 38 5A FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002700CFE0F10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002700CFE5190, 16 bytes long.
Data: < Zþ p > 10 5A FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002700CFE5A10, 992 bytes long.
Data: < Qþ p þ p > 90 51 FE 0C 70 02 00 00 10 0F FE 0C 70 02 00 00
{92} normal block at 0x000002700CFE13F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002700CFDDBF0, 16 bytes long.
Data: <0 þ p > 30 06 FE 0C 70 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002700CFE0630, 40 bytes long.
Data: <ðÛý p ð þ p > F0 DB FD 0C 70 02 00 00 F0 13 FE 0C 70 02 00 00
{69} normal block at 0x000002700CFDD420, 16 bytes long.
Data: < ê¦ùö > 80 EA A6 F9 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002700CFDDA60, 16 bytes long.
Data: <@é¦ùö > 40 E9 A6 F9 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002700CFDD740, 16 bytes long.
Data: <øW£ùö > F8 57 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002700CFDD4C0, 16 bytes long.
Data: <ØW£ùö > D8 57 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002700CFDD6F0, 16 bytes long.
Data: <P £ùö > 50 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002700CFDD6A0, 16 bytes long.
Data: <0 £ùö > 30 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002700CFDD2E0, 16 bytes long.
Data: <à £ùö > E0 02 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002700CFDD060, 16 bytes long.
Data: < £ùö > 10 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002700CFDCF70, 16 bytes long.
Data: <p £ùö > 70 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002700CFDD330, 16 bytes long.
Data: < À¡ùö > 18 C0 A1 F9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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