Task 38607341
| Name | MCL1_A24_A14_r0_2-QUICO_ATM_OpenFF_MCL1-0-6-RND6749_2 |
| Workunit | 31560348 |
| Created | 14 Apr 2026, 9:22:25 UTC |
| Sent | 14 Apr 2026, 9:22:32 UTC |
| Report deadline | 19 Apr 2026, 9:22:32 UTC |
| Received | 14 Apr 2026, 12:12:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630340 |
| Run time | 1 hours 44 min 38 sec |
| CPU time | 1 hours 43 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,331.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 428.45 MB |
| Peak swap size | 6.55 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:47:20 (33108): wrapper (7.9.26016): starting
11:47:20 (33108): 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
11:47:22 (33108): Library/usr/bin/tar.exe exited; CPU time 0.031250
11:47:22 (33108): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835197} normal block at 0x0000025ABDB5F6C0, 8 bytes long.
Data: < Z > 00 00 F9 BD 5A 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000025ABF8E45E0, 1080 bytes long.
Data: < } > 10 7D 00 00 CD CD CD CD 18 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000025ABDB53260, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:28:56 (27820): wrapper (7.9.26016): starting
12:28:56 (27820): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:12:35 (27820): C:/Windows/system32/cmd.exe exited; CPU time 6199.593750
14:12:35 (27820): 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: 116563956 bytes.
Dumping objects ->
{1634} normal block at 0x00000160F9294BC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1623} normal block at 0x00000160F9294A00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1612} normal block at 0x00000160F9294990, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1601} normal block at 0x00000160F9294680, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1590} normal block at 0x00000160F9294D10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1559} normal block at 0x00000160F92805E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1548} normal block at 0x00000160F9290650, 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) : {1545} normal block at 0x00000160F9295790, 8 bytes long.
Data: < ` > 00 00 1F F9 60 01 00 00
{918} normal block at 0x00000160F927B380, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x00000160F9295290, 8 bytes long.
Data: <pf) ` > 70 66 29 F9 60 01 00 00
{294} normal block at 0x00000160F9282100, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000160F9295B00, 16 bytes long.
Data: <xe) ` > 78 65 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000160F9295600, 16 bytes long.
Data: <Pe) ` > 50 65 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000160F9290CA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000160F9295740, 16 bytes long.
Data: <(e) ` > 28 65 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000160F92955B0, 16 bytes long.
Data: < e) ` > 00 65 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000160F9295E20, 16 bytes long.
Data: < d) ` > D8 64 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000160F9295EC0, 16 bytes long.
Data: < d) ` > B0 64 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000160F9294CA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000160F92956F0, 16 bytes long.
Data: < ' ` > 18 B3 27 F9 60 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000160F9290C40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000160F92956A0, 16 bytes long.
Data: < ' ` > F0 B2 27 F9 60 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000160F92958D0, 16 bytes long.
Data: < ' ` > C8 B2 27 F9 60 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000160F9296190, 16 bytes long.
Data: < ' ` > A0 B2 27 F9 60 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000160F9295F10, 16 bytes long.
Data: <x ' ` > 78 B2 27 F9 60 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000160F9295970, 16 bytes long.
Data: <P ' ` > 50 B2 27 F9 60 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000160F9295DD0, 16 bytes long.
Data: <( ' ` > 28 B2 27 F9 60 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000160F9290DC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000160F9296140, 16 bytes long.
Data: < ' ` > 00 B2 27 F9 60 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000160F927B200, 320 bytes long.
Data: <@a) ` ) ` > 40 61 29 F9 60 01 00 00 C0 0D 29 F9 60 01 00 00
{273} normal block at 0x00000160F9295D30, 16 bytes long.
Data: < d) ` > 90 64 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000160F9295E70, 16 bytes long.
Data: <hd) ` > 68 64 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000160F9291060, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000160F9295CE0, 16 bytes long.
Data: <@d) ` > 40 64 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000160F9290BE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000160F9295AB0, 16 bytes long.
Data: < c) ` > 88 63 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000160F9295560, 16 bytes long.
Data: <`c) ` > 60 63 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000160F9295BA0, 16 bytes long.
Data: <8c) ` > 38 63 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000160F9295920, 16 bytes long.
Data: < c) ` > 10 63 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000160F9295D80, 16 bytes long.
Data: < b) ` > E8 62 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000160F92961E0, 16 bytes long.
Data: < b) ` > C0 62 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000160F9295650, 16 bytes long.
Data: < J) ` > E0 4A 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000160F9294AE0, 40 bytes long.
Data: <PV) ` ( ` > 50 56 29 F9 60 01 00 00 E0 05 28 F9 60 01 00 00
{259} normal block at 0x00000160F9295A60, 16 bytes long.
Data: < b) ` > A0 62 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000160F9295880, 16 bytes long.
Data: <xb) ` > 78 62 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000160F9290880, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000160F9295C90, 16 bytes long.
Data: <Pb) ` > 50 62 29 F9 60 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000160F9296250, 992 bytes long.
Data: < \) ` ) ` > 90 5C 29 F9 60 01 00 00 80 08 29 F9 60 01 00 00
{91} normal block at 0x00000160F9291360, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000160F928D9E0, 16 bytes long.
Data: < ' ` > A0 DA 27 F9 60 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000160F927DAA0, 40 bytes long.
Data: < ( ` ` ) ` > E0 D9 28 F9 60 01 00 00 60 13 29 F9 60 01 00 00
{68} normal block at 0x00000160F928DC60, 16 bytes long.
Data: < A > 80 EA BC 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000160F928DB70, 16 bytes long.
Data: <@ A > 40 E9 BC 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000160F928D170, 16 bytes long.
Data: < W A > F8 57 B9 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000160F928D7B0, 16 bytes long.
Data: < W A > D8 57 B9 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000160F928D800, 16 bytes long.
Data: <P A > 50 04 B9 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000160F928CF90, 16 bytes long.
Data: <0 A > 30 04 B9 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000160F928DA80, 16 bytes long.
Data: < A > E0 02 B9 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000160F928D3F0, 16 bytes long.
Data: < A > 10 04 B9 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000160F928D3A0, 16 bytes long.
Data: <p A > 70 04 B9 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000160F928D4E0, 16 bytes long.
Data: < A > 18 C0 B7 41 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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