Task 38609496
| Name | MCL1_A35_A29_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND1294_0 |
| Workunit | 31562540 |
| Created | 15 Apr 2026, 0:08:13 UTC |
| Sent | 15 Apr 2026, 0:09:21 UTC |
| Report deadline | 20 Apr 2026, 0:09:21 UTC |
| Received | 16 Apr 2026, 7:23:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651831 |
| Run time | 3 hours 3 min 38 sec |
| CPU time | 2 hours 41 min 53 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,474.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 535.10 MB |
| Peak swap size | 12.60 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:47:42 (6336): wrapper (7.9.26016): starting
10:47:42 (6336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
10:47:43 (6336): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:47:43 (6336): 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) : {3835434} normal block at 0x000002639608D850, 8 bytes long.
Data: < d c > 00 00 64 96 63 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000002639607D720, 1080 bytes long.
Data: < ? > CC 3F 00 00 CD CD CD CD DC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026396081010, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:03:28 (16244): wrapper (7.9.26016): starting
01:03:28 (16244): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
03:20:14 (16244): C:/Windows/system32/cmd.exe exited; CPU time 7319.843750
03:20:14 (16244): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 141561922 bytes.
Dumping objects ->
{1867} normal block at 0x000001B879F839F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1856} normal block at 0x000001B879F83980, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1845} normal block at 0x000001B879F83BB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1834} normal block at 0x000001B879F83750, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1823} normal block at 0x000001B879F83B40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1792} normal block at 0x000001B879F6F210, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1781} normal block at 0x000001B879F6B450, 140 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) : {1778} normal block at 0x000001B879F84CC0, 8 bytes long.
Data: < y > 00 00 F4 79 B8 01 00 00
{1032} normal block at 0x000001B879F6C570, 140 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 0x000001B879F84F40, 8 bytes long.
Data: <@W y > 40 57 F8 79 B8 01 00 00
{294} normal block at 0x000001B879F70260, 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 0x000001B879F84720, 16 bytes long.
Data: <HV y > 48 56 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B879F85210, 16 bytes long.
Data: < V y > 20 56 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B879F80A20, 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 0x000001B879F851C0, 16 bytes long.
Data: < U y > F8 55 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B879F845E0, 16 bytes long.
Data: < U y > D0 55 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B879F848B0, 16 bytes long.
Data: < U y > A8 55 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B879F84EA0, 16 bytes long.
Data: < U y > 80 55 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B879F83C90, 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 0x000001B879F84E00, 16 bytes long.
Data: < y > 08 15 F7 79 B8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B879F813E0, 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 0x000001B879F84DB0, 16 bytes long.
Data: < y > E0 14 F7 79 B8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B879F84540, 16 bytes long.
Data: < y > B8 14 F7 79 B8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B879F84FE0, 16 bytes long.
Data: < y > 90 14 F7 79 B8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B879F852B0, 16 bytes long.
Data: <h y > 68 14 F7 79 B8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B879F844A0, 16 bytes long.
Data: <@ y > 40 14 F7 79 B8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B879F84950, 16 bytes long.
Data: < y > 18 14 F7 79 B8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B879F80E40, 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 0x000001B879F84C70, 16 bytes long.
Data: < y > F0 13 F7 79 B8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B879F713F0, 320 bytes long.
Data: <pL y @ y > 70 4C F8 79 B8 01 00 00 40 0E F8 79 B8 01 00 00
{273} normal block at 0x000001B879F844F0, 16 bytes long.
Data: <`U y > 60 55 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B879F84400, 16 bytes long.
Data: <8U y > 38 55 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B879F80EA0, 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 0x000001B879F84C20, 16 bytes long.
Data: < U y > 10 55 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B879F80780, 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 0x000001B879F84860, 16 bytes long.
Data: <XT y > 58 54 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B879F84F90, 16 bytes long.
Data: <0T y > 30 54 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B879F85170, 16 bytes long.
Data: < T y > 08 54 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B879F85120, 16 bytes long.
Data: < S y > E0 53 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B879F846D0, 16 bytes long.
Data: < S y > B8 53 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B879F85080, 16 bytes long.
Data: < S y > 90 53 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B879F84D60, 16 bytes long.
Data: < 9 y > 10 39 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B879F83910, 40 bytes long.
Data: <`M y y > 60 4D F8 79 B8 01 00 00 10 F2 F6 79 B8 01 00 00
{259} normal block at 0x000001B879F84A90, 16 bytes long.
Data: <pS y > 70 53 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B879F84A40, 16 bytes long.
Data: <HS y > 48 53 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B879F81440, 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 0x000001B879F84D10, 16 bytes long.
Data: < S y > 20 53 F8 79 B8 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B879F85320, 992 bytes long.
Data: < M y @ y > 10 4D F8 79 B8 01 00 00 40 14 F8 79 B8 01 00 00
{91} normal block at 0x000001B879F811A0, 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 0x000001B879F7DAC0, 16 bytes long.
Data: < y > A0 DB F6 79 B8 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001B879F6DBA0, 40 bytes long.
Data: < y y > C0 DA F7 79 B8 01 00 00 A0 11 F8 79 B8 01 00 00
{68} normal block at 0x000001B879F7D570, 16 bytes long.
Data: < c > 80 EA 85 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B879F7D070, 16 bytes long.
Data: <@ c > 40 E9 85 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B879F7D980, 16 bytes long.
Data: < W c > F8 57 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B879F7DA70, 16 bytes long.
Data: < W c > D8 57 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B879F7D2A0, 16 bytes long.
Data: <P c > 50 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B879F7D4D0, 16 bytes long.
Data: <0 c > 30 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B879F7D480, 16 bytes long.
Data: < c > E0 02 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B879F7D200, 16 bytes long.
Data: < c > 10 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B879F7DA20, 16 bytes long.
Data: <p c > 70 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B879F7D250, 16 bytes long.
Data: < c > 18 C0 80 63 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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