Task 38613769
| Name | MCL1_A24_A32_r0_3-QUICO_ATM_OpenFF_MCL1-4-6-RND5971_0 |
| Workunit | 31566194 |
| Created | 17 Apr 2026, 1:25:56 UTC |
| Sent | 17 Apr 2026, 1:26:14 UTC |
| Report deadline | 22 Apr 2026, 1:26:14 UTC |
| Received | 17 Apr 2026, 5:41:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 517637 |
| Run time | 4 hours 15 min 28 sec |
| CPU time | 4 hours 17 min 50 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,031.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 489.49 MB |
| Peak swap size | 9.45 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:28:56 (20808): wrapper (7.9.26016): starting
03:28:56 (20808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
03:28:57 (20808): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:28:57 (20808): 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
07:40:51 (20808): C:/Windows/system32/cmd.exe exited; CPU time 15470.656250
07:40:51 (20808): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 234010281 bytes.
Dumping objects ->
{3835361} normal block at 0x000001C5ACD08070, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835350} normal block at 0x000001C5ACD07CF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835339} normal block at 0x000001C5AAFD0970, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835328} normal block at 0x000001C5AAFD0890, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835317} normal block at 0x000001C5AAFD0820, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835286} normal block at 0x000001C5ACD167A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835275} normal block at 0x000001C5ACD68AE0, 102 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) : {3835272} normal block at 0x000001C5AAFCD2F0, 8 bytes long.
Data: < óªÅ > 00 00 F3 AA C5 01 00 00
{3834604} normal block at 0x000001C5ACD69110, 102 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 0x000001C5AAFCD660, 8 bytes long.
Data: <ðC׬Š> F0 43 D7 AC C5 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C5AAFC0C40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C5AAFC2240, 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 0x000001C5AAFD5C00, 16 bytes long.
Data: < iýªÅ > 98 69 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C5AAFD5AC0, 16 bytes long.
Data: <piýªÅ > 70 69 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C5AAFD17B0, 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 0x000001C5AAFD5A20, 16 bytes long.
Data: <HiýªÅ > 48 69 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C5AAFD59D0, 16 bytes long.
Data: < iýªÅ > 20 69 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C5AAFD5980, 16 bytes long.
Data: <øhýªÅ > F8 68 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C5AAFD5930, 16 bytes long.
Data: <ÐhýªÅ > D0 68 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C5AAFD09E0, 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 0x000001C5AAFD5890, 16 bytes long.
Data: <¨óûªÅ > A8 F3 FB AA C5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C5AAFD1990, 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 0x000001C5AAFD5840, 16 bytes long.
Data: < óûªÅ > 80 F3 FB AA C5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C5AAFD5A70, 16 bytes long.
Data: <XóûªÅ > 58 F3 FB AA C5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C5AAFD57F0, 16 bytes long.
Data: <0óûªÅ > 30 F3 FB AA C5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C5AAFD5700, 16 bytes long.
Data: < óûªÅ > 08 F3 FB AA C5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C5AAFD6560, 16 bytes long.
Data: <àòûªÅ > E0 F2 FB AA C5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C5AAFD5B60, 16 bytes long.
Data: <¸òûªÅ > B8 F2 FB AA C5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C5AAFD0F10, 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 0x000001C5AAFD6510, 16 bytes long.
Data: < òûªÅ > 90 F2 FB AA C5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C5AAFBF290, 320 bytes long.
Data: < eýªÅ ýªÅ > 10 65 FD AA C5 01 00 00 10 0F FD AA C5 01 00 00
{277} normal block at 0x000001C5AAFD64C0, 16 bytes long.
Data: <°hýªÅ > B0 68 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C5AAFD63D0, 16 bytes long.
Data: < hýªÅ > 88 68 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C5AAFD1450, 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 0x000001C5AAFD60B0, 16 bytes long.
Data: <`hýªÅ > 60 68 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C5AAFD1B10, 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 0x000001C5AAFD5E80, 16 bytes long.
Data: <¨gýªÅ > A8 67 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C5AAFD6380, 16 bytes long.
Data: < gýªÅ > 80 67 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C5AAFD5D90, 16 bytes long.
Data: <XgýªÅ > 58 67 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C5AAFD6330, 16 bytes long.
Data: <0gýªÅ > 30 67 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C5AAFD6150, 16 bytes long.
Data: < gýªÅ > 08 67 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C5AAFD56B0, 16 bytes long.
Data: <àfýªÅ > E0 66 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C5AAFD5BB0, 16 bytes long.
Data: <P ýªÅ > 50 0A FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C5AAFD0A50, 40 bytes long.
Data: <°[ýªÅ  gѬŠ> B0 5B FD AA C5 01 00 00 A0 67 D1 AC C5 01 00 00
{263} normal block at 0x000001C5AAFD6600, 16 bytes long.
Data: <ÀfýªÅ > C0 66 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C5AAFD57A0, 16 bytes long.
Data: < fýªÅ > 98 66 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C5AAFD1AB0, 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 0x000001C5AAFD62E0, 16 bytes long.
Data: <pfýªÅ > 70 66 FD AA C5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C5AAFD6670, 992 bytes long.
Data: <àbýªÅ ° ýªÅ > E0 62 FD AA C5 01 00 00 B0 1A FD AA C5 01 00 00
{95} normal block at 0x000001C5AAFD0EB0, 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 0x000001C5AAFCDF20, 16 bytes long.
Data: <@æûªÅ > 40 E6 FB AA C5 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001C5AAFBE640, 40 bytes long.
Data: < ßüªÅ ° ýªÅ > 20 DF FC AA C5 01 00 00 B0 0E FD AA C5 01 00 00
{72} normal block at 0x000001C5AAFCDE80, 16 bytes long.
Data: < êê ö > 80 EA EA 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C5AAFCD980, 16 bytes long.
Data: <@éê ö > 40 E9 EA 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C5AAFCDD40, 16 bytes long.
Data: <øWç ö > F8 57 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C5AAFCD3E0, 16 bytes long.
Data: <ØWç ö > D8 57 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C5AAFCDA20, 16 bytes long.
Data: <P ç ö > 50 04 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C5AAFCD6B0, 16 bytes long.
Data: <0 ç ö > 30 04 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C5AAFCDC00, 16 bytes long.
Data: <à ç ö > E0 02 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C5AAFCDE30, 16 bytes long.
Data: < ç ö > 10 04 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C5AAFCD390, 16 bytes long.
Data: <p ç ö > 70 04 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C5AAFCD7A0, 16 bytes long.
Data: < Àå ö > 18 C0 E5 8D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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