Task 38616960
| Name | MCL1_A34_A29_r0_2-QUICO_ATM_OpenFF_MCL1-2-6-RND8011_0 |
| Workunit | 31568710 |
| Created | 18 Apr 2026, 0:29:04 UTC |
| Sent | 18 Apr 2026, 0:29:06 UTC |
| Report deadline | 23 Apr 2026, 0:29:06 UTC |
| Received | 18 Apr 2026, 5:18:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642350 |
| Run time | 2 hours 58 min 32 sec |
| CPU time | 2 hours 50 min 25 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,414.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 496.66 MB |
| Peak swap size | 9.52 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:19:05 (620928): wrapper (7.9.26016): starting
21:19:05 (620928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A29_0.pdb
QB_A34_A29_0.xml
QB_A34_A29.inpcrd
QB_A34_A29_input.yaml
QB_A34_A29.pdb
QB_A34_A29.prmtop
QB_A34_A29_sys.xml
run.bat
run.sh
21:19:06 (620928): Library/usr/bin/tar.exe exited; CPU time 0.156250
21:19:06 (620928): 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
00:17:38 (620928): C:/Windows/system32/cmd.exe exited; CPU time 10225.468750
00:17:38 (620928): 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: 241814715 bytes.
Dumping objects ->
{3835247} normal block at 0x000001F832C774D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x000001F832C77380, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000001F832C77A80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835214} normal block at 0x000001F832C773F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835203} normal block at 0x000001F832C771C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835172} normal block at 0x000001F832B9ABF0, 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) : {3835159} normal block at 0x000001F830CAA180, 8 bytes long.
Data: < /1ø > 00 00 2F 31 F8 01 00 00
{3833957} normal block at 0x000001F830CAA400, 8 bytes long.
Data: <àÚ×0ø > E0 DA D7 30 F8 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F830C90200, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F830C97A10, 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 0x000001F830CAA310, 16 bytes long.
Data: <8ÍÊ0ø > 38 CD CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F830CA9D70, 16 bytes long.
Data: < ÍÊ0ø > 10 CD CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F830CAD420, 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 0x000001F830CA9D20, 16 bytes long.
Data: <èÌÊ0ø > E8 CC CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F830CA9820, 16 bytes long.
Data: <ÀÌÊ0ø > C0 CC CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F830CAA040, 16 bytes long.
Data: < ÌÊ0ø > 98 CC CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F830CA9CD0, 16 bytes long.
Data: <pÌÊ0ø > 70 CC CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F830CC3D00, 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 0x000001F830CA9FA0, 16 bytes long.
Data: < 0Ì0ø > 18 30 CC 30 F8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F830CAD180, 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 0x000001F830CA9F00, 16 bytes long.
Data: <ð/Ì0ø > F0 2F CC 30 F8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F830CA9EB0, 16 bytes long.
Data: <È/Ì0ø > C8 2F CC 30 F8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F830CA9AF0, 16 bytes long.
Data: < /Ì0ø > A0 2F CC 30 F8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F830CA9E10, 16 bytes long.
Data: <x/Ì0ø > 78 2F CC 30 F8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F830CA9BE0, 16 bytes long.
Data: <P/Ì0ø > 50 2F CC 30 F8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F830CA9AA0, 16 bytes long.
Data: <(/Ì0ø > 28 2F CC 30 F8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F830CAD900, 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 0x000001F830CAA2C0, 16 bytes long.
Data: < /Ì0ø > 00 2F CC 30 F8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F830CC2F00, 320 bytes long.
Data: <À¢Ê0ø ÙÊ0ø > C0 A2 CA 30 F8 01 00 00 00 D9 CA 30 F8 01 00 00
{274} normal block at 0x000001F830CAA130, 16 bytes long.
Data: <PÌÊ0ø > 50 CC CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F830CAA720, 16 bytes long.
Data: <(ÌÊ0ø > 28 CC CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F830CAD9C0, 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 0x000001F830CA9A50, 16 bytes long.
Data: < ÌÊ0ø > 00 CC CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F830CAD7E0, 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 0x000001F830CA9B90, 16 bytes long.
Data: <HËÊ0ø > 48 CB CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F830CAA6D0, 16 bytes long.
Data: < ËÊ0ø > 20 CB CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F830CAA680, 16 bytes long.
Data: <øÊÊ0ø > F8 CA CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F830CA99B0, 16 bytes long.
Data: <ÐÊÊ0ø > D0 CA CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F830CA9960, 16 bytes long.
Data: <¨ÊÊ0ø > A8 CA CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F830CA9B40, 16 bytes long.
Data: < ÊÊ0ø > 80 CA CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F830CAA1D0, 16 bytes long.
Data: <08Ì0ø > 30 38 CC 30 F8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F830CC3830, 40 bytes long.
Data: <СÊ0ø ð«¹2ø > D0 A1 CA 30 F8 01 00 00 F0 AB B9 32 F8 01 00 00
{260} normal block at 0x000001F830CAA630, 16 bytes long.
Data: <`ÊÊ0ø > 60 CA CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F830CAA090, 16 bytes long.
Data: <8ÊÊ0ø > 38 CA CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F830CA2270, 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 0x000001F830CAA4F0, 16 bytes long.
Data: < ÊÊ0ø > 10 CA CA 30 F8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F830CACA10, 992 bytes long.
Data: <ð¤Ê0ø p"Ê0ø > F0 A4 CA 30 F8 01 00 00 70 22 CA 30 F8 01 00 00
{92} normal block at 0x000001F830CA1A30, 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 0x000001F830CAA270, 16 bytes long.
Data: <°;Ì0ø > B0 3B CC 30 F8 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001F830CC3BB0, 40 bytes long.
Data: <p¢Ê0ø 0 Ê0ø > 70 A2 CA 30 F8 01 00 00 30 1A CA 30 F8 01 00 00
{69} normal block at 0x000001F830CA9FF0, 16 bytes long.
Data: < ê& ö > 80 EA 26 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F830CB8740, 16 bytes long.
Data: <@é& ö > 40 E9 26 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F830CB86A0, 16 bytes long.
Data: <øW# ö > F8 57 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F830CB8650, 16 bytes long.
Data: <ØW# ö > D8 57 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F830CB7C50, 16 bytes long.
Data: <P # ö > 50 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F830CB8290, 16 bytes long.
Data: <0 # ö > 30 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F830CB7B60, 16 bytes long.
Data: <à # ö > E0 02 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F830CB7DE0, 16 bytes long.
Data: < # ö > 10 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F830CB85B0, 16 bytes long.
Data: <p # ö > 70 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F830CB8100, 16 bytes long.
Data: < À! ö > 18 C0 21 06 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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