Task 38606876
| Name | MCL1_A41_A06_r0_2-QUICO_ATM_OpenFF_MCL1-0-6-RND1994_0 |
| Workunit | 31560626 |
| Created | 14 Apr 2026, 8:18:20 UTC |
| Sent | 14 Apr 2026, 8:32:09 UTC |
| Report deadline | 19 Apr 2026, 8:32:09 UTC |
| Received | 14 Apr 2026, 21:03:07 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648017 |
| Run time | 5 hours 51 min 6 sec |
| CPU time | 5 hours 45 min 23 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,586.25 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 520.50 MB |
| Peak swap size | 9.80 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:41:55 (13896): wrapper (7.9.26016): starting
16:41:55 (13896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A06_0.pdb
QB_A41_A06_0.xml
QB_A41_A06.inpcrd
QB_A41_A06_input.yaml
QB_A41_A06.pdb
QB_A41_A06.prmtop
QB_A41_A06_sys.xml
run.bat
run.sh
16:41:56 (13896): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:41:56 (13896): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835427} normal block at 0x000001A3EB17D290, 8 bytes long.
Data: < m > 00 00 6D EB A3 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001A3EB16D5F0, 1080 bytes long.
Data: < n > 00 6E 00 00 CD CD CD CD DC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A3EB171160, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:16:07 (28376): wrapper (7.9.26016): starting
21:16:07 (28376): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
23:02:27 (28376): C:/Windows/system32/cmd.exe exited; CPU time 6238.171875
23:02:27 (28376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
534 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: 107954832 bytes.
Dumping objects ->
{1864} normal block at 0x000001CE19744940, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1853} normal block at 0x000001CE19744A20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1842} normal block at 0x000001CE19744B00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1831} normal block at 0x000001CE19744D30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1820} normal block at 0x000001CE197448D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1789} normal block at 0x000001CE1972F130, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1778} normal block at 0x000001CE1972EC60, 139 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) : {1775} normal block at 0x000001CE19745AB0, 8 bytes long.
Data: < j > 00 00 6A 19 CE 01 00 00
{1032} normal block at 0x000001CE1972D150, 139 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 0x000001CE19745330, 8 bytes long.
Data: < ft > 20 66 74 19 CE 01 00 00
{294} normal block at 0x000001CE197320A0, 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 0x000001CE19745650, 16 bytes long.
Data: <(et > 28 65 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CE19746190, 16 bytes long.
Data: < et > 00 65 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CE19740D90, 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 0x000001CE19745D80, 16 bytes long.
Data: < dt > D8 64 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CE19745600, 16 bytes long.
Data: < dt > B0 64 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CE197460A0, 16 bytes long.
Data: < dt > 88 64 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CE197453D0, 16 bytes long.
Data: <`dt > 60 64 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CE197449B0, 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 0x000001CE19745880, 16 bytes long.
Data: < s > C8 05 73 19 CE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CE19740910, 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 0x000001CE19746050, 16 bytes long.
Data: < s > A0 05 73 19 CE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CE19745F60, 16 bytes long.
Data: <x s > 78 05 73 19 CE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CE19745A10, 16 bytes long.
Data: <P s > 50 05 73 19 CE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CE19745DD0, 16 bytes long.
Data: <( s > 28 05 73 19 CE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CE197459C0, 16 bytes long.
Data: < s > 00 05 73 19 CE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CE19745510, 16 bytes long.
Data: < s > D8 04 73 19 CE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CE19740D30, 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 0x000001CE19745290, 16 bytes long.
Data: < s > B0 04 73 19 CE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CE197304B0, 320 bytes long.
Data: < Rt 0 t > 90 52 74 19 CE 01 00 00 30 0D 74 19 CE 01 00 00
{273} normal block at 0x000001CE19745E20, 16 bytes long.
Data: <@dt > 40 64 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CE19745B00, 16 bytes long.
Data: < dt > 18 64 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CE197408B0, 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 0x000001CE19745920, 16 bytes long.
Data: < ct > F0 63 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CE19740C70, 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 0x000001CE19745D30, 16 bytes long.
Data: <8ct > 38 63 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CE19745BA0, 16 bytes long.
Data: < ct > 10 63 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CE197455B0, 16 bytes long.
Data: < bt > E8 62 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CE19746140, 16 bytes long.
Data: < bt > C0 62 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CE197456F0, 16 bytes long.
Data: < bt > 98 62 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CE19745EC0, 16 bytes long.
Data: <pbt > 70 62 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CE19745790, 16 bytes long.
Data: < Gt > F0 47 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CE197447F0, 40 bytes long.
Data: < Wt 0 r > 90 57 74 19 CE 01 00 00 30 F1 72 19 CE 01 00 00
{259} normal block at 0x000001CE19745CE0, 16 bytes long.
Data: <Pbt > 50 62 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CE19745470, 16 bytes long.
Data: <(bt > 28 62 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CE197409D0, 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 0x000001CE197460F0, 16 bytes long.
Data: < bt > 00 62 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001CE19746200, 992 bytes long.
Data: < `t t > F0 60 74 19 CE 01 00 00 D0 09 74 19 CE 01 00 00
{91} normal block at 0x000001CE19740BB0, 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 0x000001CE1973D440, 16 bytes long.
Data: <PLt > 50 4C 74 19 CE 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001CE19744C50, 40 bytes long.
Data: <@ s t > 40 D4 73 19 CE 01 00 00 B0 0B 74 19 CE 01 00 00
{68} normal block at 0x000001CE1973CFE0, 16 bytes long.
Data: < > 80 EA DE 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CE1973DAD0, 16 bytes long.
Data: <@ > 40 E9 DE 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CE1973D120, 16 bytes long.
Data: < W > F8 57 DB 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CE1973D170, 16 bytes long.
Data: < W > D8 57 DB 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CE1973CF90, 16 bytes long.
Data: <P > 50 04 DB 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CE1973D850, 16 bytes long.
Data: <0 > 30 04 DB 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CE1973D350, 16 bytes long.
Data: < > E0 02 DB 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CE1973D3F0, 16 bytes long.
Data: < > 10 04 DB 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CE1973D530, 16 bytes long.
Data: <p > 70 04 DB 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CE1973DC60, 16 bytes long.
Data: < > 18 C0 D9 83 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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