Task 38610932
| Name | MCL1_A24_A14_r0_1-QUICO_ATM_OpenFF_MCL1-1-6-RND5585_1 |
| Workunit | 31562193 |
| Created | 15 Apr 2026, 14:21:02 UTC |
| Sent | 15 Apr 2026, 14:21:21 UTC |
| Report deadline | 20 Apr 2026, 14:21:21 UTC |
| Received | 15 Apr 2026, 20:14:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651233 |
| Run time | 5 hours 52 min 44 sec |
| CPU time | 5 hours 54 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,990.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 435.03 MB |
| Peak swap size | 6.40 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:23:04 (10616): wrapper (7.9.26016): starting
23:23:04 (10616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
23:23:05 (10616): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:23:05 (10616): 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\3\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\3\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
05:13:41 (10616): C:/Windows/system32/cmd.exe exited; CPU time 21254.734375
05:13:41 (10616): 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: 280179435 bytes.
Dumping objects ->
{3835288} normal block at 0x000001CFAC789D30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835277} normal block at 0x000001CFAC789470, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000001CFAC764750, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835255} normal block at 0x000001CFAC7646E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835244} normal block at 0x000001CFAC764AD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835213} normal block at 0x000001CFAE706280, 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) : {3835200} normal block at 0x000001CFAC75DCF0, 8 bytes long.
Data: < o¬Ï > 00 00 6F AC CF 01 00 00
{3834057} normal block at 0x000001CFAC75DAC0, 8 bytes long.
Data: <pÖt¬Ï > 70 D6 74 AC CF 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CFAC750CE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CFAC7524E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001CFAC7658F0, 16 bytes long.
Data: < dv¬Ï > F8 64 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CFAC7658A0, 16 bytes long.
Data: <Ðdv¬Ï > D0 64 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CFAC7611C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001CFAC765BC0, 16 bytes long.
Data: <¨dv¬Ï > A8 64 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CFAC765800, 16 bytes long.
Data: < dv¬Ï > 80 64 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CFAC765710, 16 bytes long.
Data: <Xdv¬Ï > 58 64 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CFAC7656C0, 16 bytes long.
Data: <0dv¬Ï > 30 64 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CFAC764910, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001CFAC7660C0, 16 bytes long.
Data: <¨ u¬Ï > A8 06 75 AC CF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CFAC7610A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001CFAC7653A0, 16 bytes long.
Data: < u¬Ï > 80 06 75 AC CF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CFAC7655D0, 16 bytes long.
Data: <X u¬Ï > 58 06 75 AC CF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CFAC765DF0, 16 bytes long.
Data: <0 u¬Ï > 30 06 75 AC CF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CFAC765B20, 16 bytes long.
Data: < u¬Ï > 08 06 75 AC CF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CFAC765440, 16 bytes long.
Data: < u¬Ï > E0 05 75 AC CF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CFAC7653F0, 16 bytes long.
Data: <¸ u¬Ï > B8 05 75 AC CF 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CFAC760F80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001CFAC765DA0, 16 bytes long.
Data: < u¬Ï > 90 05 75 AC CF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CFAC750590, 320 bytes long.
Data: < ]v¬Ï v¬Ï > A0 5D 76 AC CF 01 00 00 80 0F 76 AC CF 01 00 00
{276} normal block at 0x000001CFAC765AD0, 16 bytes long.
Data: < dv¬Ï > 10 64 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CFAC765CB0, 16 bytes long.
Data: < cv¬Ï > E8 63 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CFAC760B00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001CFAC765E40, 16 bytes long.
Data: <Àcv¬Ï > C0 63 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CFAC760920, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001CFAC765850, 16 bytes long.
Data: < cv¬Ï > 08 63 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CFAC765670, 16 bytes long.
Data: < bv¬Ï > E0 62 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CFAC765580, 16 bytes long.
Data: <¸bv¬Ï > B8 62 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CFAC765350, 16 bytes long.
Data: < bv¬Ï > 90 62 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CFAC765530, 16 bytes long.
Data: <hbv¬Ï > 68 62 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CFAC765D50, 16 bytes long.
Data: <@bv¬Ï > 40 62 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CFAC765760, 16 bytes long.
Data: <°Kv¬Ï > B0 4B 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CFAC764BB0, 40 bytes long.
Data: <`Wv¬Ï bp®Ï > 60 57 76 AC CF 01 00 00 80 62 70 AE CF 01 00 00
{262} normal block at 0x000001CFAC7657B0, 16 bytes long.
Data: < bv¬Ï > 20 62 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CFAC765B70, 16 bytes long.
Data: < av¬Ï > F8 61 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CFAC760FE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001CFAC765A80, 16 bytes long.
Data: <Ðav¬Ï > D0 61 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CFAC7661D0, 992 bytes long.
Data: < Zv¬Ï v¬Ï > 80 5A 76 AC CF 01 00 00 E0 0F 76 AC CF 01 00 00
{94} normal block at 0x000001CFAC760EC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001CFAC75D2A0, 16 bytes long.
Data: <ÀGv¬Ï > C0 47 76 AC CF 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001CFAC7647C0, 40 bytes long.
Data: < Òu¬Ï À v¬Ï > A0 D2 75 AC CF 01 00 00 C0 0E 76 AC CF 01 00 00
{69} normal block at 0x000001CFAC75DD90, 16 bytes long.
Data: < ' > 80 EA E2 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CFAC75DE30, 16 bytes long.
Data: <@ ' > 40 E9 E2 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CFAC75D7F0, 16 bytes long.
Data: < Wß' > F8 57 DF 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CFAC75D110, 16 bytes long.
Data: <ØWß' > D8 57 DF 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CFAC75D980, 16 bytes long.
Data: <P ß' > 50 04 DF 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CFAC75DD40, 16 bytes long.
Data: <0 ß' > 30 04 DF 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CFAC75D070, 16 bytes long.
Data: < ß' > E0 02 DF 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CFAC75D250, 16 bytes long.
Data: < ß' > 10 04 DF 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CFAC75D930, 16 bytes long.
Data: <p ß' > 70 04 DF 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CFAC75DDE0, 16 bytes long.
Data: < ÀÝ' > 18 C0 DD 27 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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