Task 38611671
| Name | p38_A22_A16_r0_2-QUICO_ATM_OpenFF_p38-2-6-RND6680_1 |
| Workunit | 31564366 |
| Created | 15 Apr 2026, 22:08:57 UTC |
| Sent | 15 Apr 2026, 22:09:04 UTC |
| Report deadline | 20 Apr 2026, 22:09:04 UTC |
| Received | 16 Apr 2026, 7:52:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652066 |
| Run time | 4 hours 26 min 11 sec |
| CPU time | 4 hours 26 min 11 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 36,257.99 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 720.38 MB |
| Peak swap size | 13.04 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:31:33 (8592): wrapper (7.9.26016): starting
05:31:33 (8592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A16_0.pdb
QB_A22_A16_0.xml
QB_A22_A16.inpcrd
QB_A22_A16_input.yaml
QB_A22_A16.pdb
QB_A22_A16.prmtop
QB_A22_A16_sys.xml
run.bat
run.sh
05:31:34 (8592): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:31:34 (8592): 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
09:51:48 (8592): C:/Windows/system32/cmd.exe exited; CPU time 15971.578125
09:51:48 (8592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 273905037 bytes.
Dumping objects ->
{3835237} normal block at 0x00000245286BCDB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835226} normal block at 0x00000245286BCB80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x00000245286BCAA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835204} normal block at 0x00000245286BCC60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835193} normal block at 0x0000024526A350D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835162} normal block at 0x0000024528703D30, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835151} normal block at 0x0000024526A8D250, 135 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) : {3835148} normal block at 0x0000024526A2E6F0, 8 bytes long.
Data: < &E > 00 00 9D 26 45 02 00 00
{3834549} normal block at 0x0000024526A8CBD0, 135 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x0000024526A2E4C0, 8 bytes long.
Data: <Pס&E > 50 D7 A1 26 45 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024526A21180, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000024526A224A0, 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 0x0000024526A357E0, 16 bytes long.
Data: <Hh£&E > 48 68 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024526A36320, 16 bytes long.
Data: < h£&E > 20 68 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024526A326E0, 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 0x0000024526A36190, 16 bytes long.
Data: <øg£&E > F8 67 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024526A35BA0, 16 bytes long.
Data: <Ðg£&E > D0 67 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024526A35E70, 16 bytes long.
Data: <¨g£&E > A8 67 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024526A36140, 16 bytes long.
Data: < g£&E > 80 67 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024526A34DC0, 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 0x0000024526A361E0, 16 bytes long.
Data: < £&E > 18 17 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024526A31A20, 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 0x0000024526A360F0, 16 bytes long.
Data: <ð £&E > F0 16 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024526A360A0, 16 bytes long.
Data: <È £&E > C8 16 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024526A36050, 16 bytes long.
Data: <  £&E > A0 16 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024526A355B0, 16 bytes long.
Data: <x £&E > 78 16 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024526A362D0, 16 bytes long.
Data: <P £&E > 50 16 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024526A36000, 16 bytes long.
Data: <( £&E > 28 16 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024526A31E40, 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 0x0000024526A35B50, 16 bytes long.
Data: < £&E > 00 16 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024526A31600, 320 bytes long.
Data: <P[£&E @ £&E > 50 5B A3 26 45 02 00 00 40 1E A3 26 45 02 00 00
{274} normal block at 0x0000024526A35B00, 16 bytes long.
Data: <`g£&E > 60 67 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024526A35EC0, 16 bytes long.
Data: <8g£&E > 38 67 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024526A31F00, 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 0x0000024526A35650, 16 bytes long.
Data: < g£&E > 10 67 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024526A324A0, 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 0x0000024526A35970, 16 bytes long.
Data: <Xf£&E > 58 66 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024526A35F10, 16 bytes long.
Data: <0f£&E > 30 66 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024526A35FB0, 16 bytes long.
Data: < f£&E > 08 66 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024526A35E20, 16 bytes long.
Data: <àe£&E > E0 65 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024526A356A0, 16 bytes long.
Data: <¸e£&E > B8 65 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024526A35880, 16 bytes long.
Data: < e£&E > 90 65 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024526A35F60, 16 bytes long.
Data: <àS£&E > E0 53 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000024526A353E0, 40 bytes long.
Data: <`_£&E 0=p(E > 60 5F A3 26 45 02 00 00 30 3D 70 28 45 02 00 00
{260} normal block at 0x0000024526A35AB0, 16 bytes long.
Data: <pe£&E > 70 65 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024526A36280, 16 bytes long.
Data: <He£&E > 48 65 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000024526A318A0, 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 0x0000024526A35740, 16 bytes long.
Data: < e£&E > 20 65 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024526A36520, 992 bytes long.
Data: <@W£&E   £&E > 40 57 A3 26 45 02 00 00 A0 18 A3 26 45 02 00 00
{92} normal block at 0x0000024526A31DE0, 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 0x0000024526A2EBF0, 16 bytes long.
Data: <pS£&E > 70 53 A3 26 45 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000024526A35370, 40 bytes long.
Data: <ðë¢&E à £&E > F0 EB A2 26 45 02 00 00 E0 1D A3 26 45 02 00 00
{69} normal block at 0x0000024526A2E150, 16 bytes long.
Data: < êv‚ö > 80 EA 76 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024526A2EBA0, 16 bytes long.
Data: <@év‚ö > 40 E9 76 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000024526A2EB00, 16 bytes long.
Data: <øWs‚ö > F8 57 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024526A2EA10, 16 bytes long.
Data: <ØWs‚ö > D8 57 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024526A2E970, 16 bytes long.
Data: <P s‚ö > 50 04 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024526A2E010, 16 bytes long.
Data: <0 s‚ö > 30 04 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024526A2ED30, 16 bytes long.
Data: <à s‚ö > E0 02 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024526A2EA60, 16 bytes long.
Data: < s‚ö > 10 04 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024526A2E600, 16 bytes long.
Data: <p s‚ö > 70 04 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024526A2E5B0, 16 bytes long.
Data: < Àq‚ö > 18 C0 71 82 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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