Task 38642912
| Name | BACE_A04_A35_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND4777_0 |
| Workunit | 31589540 |
| Created | 7 May 2026, 6:44:43 UTC |
| Sent | 7 May 2026, 6:44:46 UTC |
| Report deadline | 12 May 2026, 6:44:46 UTC |
| Received | 9 May 2026, 4:46:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 485535 |
| Run time | 6 hours 17 min 58 sec |
| CPU time | 5 hours 55 min 17 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,201.71 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 574.16 MB |
| Peak swap size | 2.23 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:28:42 (3932): wrapper (7.9.26016): starting
08:28:42 (3932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A35_0.pdb
QB_A04_A35_0.xml
QB_A04_A35.inpcrd
QB_A04_A35_input.yaml
QB_A04_A35.pdb
QB_A04_A35.prmtop
QB_A04_A35_sys.xml
run.bat
run.sh
08:28:50 (3932): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:28:50 (3932): 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) : {3835092} normal block at 0x000001C627215820, 8 bytes long.
Data: < ( > 00 00 B9 28 C6 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x000001C628EA59C0, 1080 bytes long.
Data: <(/ p > 28 2F 00 00 CD CD CD CD 70 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001C627220A90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:10:16 (1436): wrapper (7.9.26016): starting
05:10:16 (1436): 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
06:45:33 (1436): C:/Windows/system32/cmd.exe exited; CPU time 5373.531250
06:45:33 (1436): 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: 72950434 bytes.
Dumping objects ->
{1532} normal block at 0x0000022334F4A2C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1521} normal block at 0x0000022334F4A170, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1510} normal block at 0x0000022334F49D10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1499} normal block at 0x0000022334F49F40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1488} normal block at 0x0000022334F4A100, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1457} normal block at 0x0000022334F3AA80, 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) : {1444} normal block at 0x0000022334F521E0, 8 bytes long.
Data: < 6# > 00 00 84 36 23 02 00 00
{299} normal block at 0x0000022334F51B00, 8 bytes long.
Data: < * 4# > D0 2A F5 34 23 02 00 00
{290} normal block at 0x0000022334F35C40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x0000022334F520A0, 16 bytes long.
Data: < ) 4# > D8 29 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022334F525F0, 16 bytes long.
Data: < ) 4# > B0 29 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022334F4B830, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x0000022334F525A0, 16 bytes long.
Data: < ) 4# > 88 29 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022334F518D0, 16 bytes long.
Data: <`) 4# > 60 29 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022334F52050, 16 bytes long.
Data: <8) 4# > 38 29 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022334F52280, 16 bytes long.
Data: < ) 4# > 10 29 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022334F4A250, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x0000022334F51D80, 16 bytes long.
Data: < [ 4# > D8 5B F3 34 23 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022334F4B410, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x0000022334F52550, 16 bytes long.
Data: < [ 4# > B0 5B F3 34 23 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022334F519C0, 16 bytes long.
Data: < [ 4# > 88 5B F3 34 23 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022334F51830, 16 bytes long.
Data: <`[ 4# > 60 5B F3 34 23 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022334F51AB0, 16 bytes long.
Data: <8[ 4# > 38 5B F3 34 23 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022334F51880, 16 bytes long.
Data: < [ 4# > 10 5B F3 34 23 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022334F52000, 16 bytes long.
Data: < Z 4# > E8 5A F3 34 23 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022334F4BD70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x0000022334F51E70, 16 bytes long.
Data: < Z 4# > C0 5A F3 34 23 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022334F35AC0, 320 bytes long.
Data: <p 4# p 4# > 70 1E F5 34 23 02 00 00 70 BD F4 34 23 02 00 00
{269} normal block at 0x0000022334F51C90, 16 bytes long.
Data: < ( 4# > F0 28 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022334F51A60, 16 bytes long.
Data: < ( 4# > C8 28 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022334F4B770, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x0000022334F51970, 16 bytes long.
Data: < ( 4# > A0 28 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022334F4BEF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x0000022334F51790, 16 bytes long.
Data: < ' 4# > E8 27 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022334F51CE0, 16 bytes long.
Data: < ' 4# > C0 27 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022334F52190, 16 bytes long.
Data: < ' 4# > 98 27 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022334F523C0, 16 bytes long.
Data: <p' 4# > 70 27 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022334F52370, 16 bytes long.
Data: <H' 4# > 48 27 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022334F51BA0, 16 bytes long.
Data: < ' 4# > 20 27 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022334F51DD0, 16 bytes long.
Data: < 4# > B0 9F F4 34 23 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022334F49FB0, 40 bytes long.
Data: < 4# 4# > D0 1D F5 34 23 02 00 00 80 AA F3 34 23 02 00 00
{255} normal block at 0x0000022334F51920, 16 bytes long.
Data: < ' 4# > 00 27 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000022334F524B0, 16 bytes long.
Data: < & 4# > D8 26 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000022334F4B530, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x0000022334F52500, 16 bytes long.
Data: < & 4# > B0 26 F5 34 23 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000022334F526B0, 992 bytes long.
Data: < % 4# 0 4# > 00 25 F5 34 23 02 00 00 30 B5 F4 34 23 02 00 00
{87} normal block at 0x0000022334F4BCB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x0000022334F44FB0, 16 bytes long.
Data: < 4# > E0 A1 F4 34 23 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000022334F4A1E0, 40 bytes long.
Data: < O 4# 4# > B0 4F F4 34 23 02 00 00 B0 BC F4 34 23 02 00 00
{64} normal block at 0x0000022334F44F60, 16 bytes long.
Data: < > 80 EA 92 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022334F45C80, 16 bytes long.
Data: <@ > 40 E9 92 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022334F452D0, 16 bytes long.
Data: < W > F8 57 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022334F455A0, 16 bytes long.
Data: < W > D8 57 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022334F45C30, 16 bytes long.
Data: <P > 50 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022334F45050, 16 bytes long.
Data: <0 > 30 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022334F45E10, 16 bytes long.
Data: < > E0 02 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000022334F45E60, 16 bytes long.
Data: < > 10 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000022334F45D70, 16 bytes long.
Data: <p > 70 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000022334F45A50, 16 bytes long.
Data: < > 18 C0 8D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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