Task 38642334
| Name | cdk8_A24_A01_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-5-6-RND6393_0 |
| Workunit | 31589049 |
| Created | 6 May 2026, 14:38:52 UTC |
| Sent | 6 May 2026, 14:38:59 UTC |
| Report deadline | 11 May 2026, 14:38:59 UTC |
| Received | 11 May 2026, 17:02:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 593978 |
| Run time | 10 hours 37 min 50 sec |
| CPU time | 10 hours 37 min 50 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,497.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1,004.31 MB |
| Peak swap size | 13.29 GB |
| Peak disk usage | 3.27 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:41:14 (1660): wrapper (7.9.26016): starting
01:41:14 (1660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A01_0.pdb
QB_A24_A01_0.xml
QB_A24_A01.inpcrd
QB_A24_A01_input.yaml
QB_A24_A01.pdb
QB_A24_A01.prmtop
QB_A24_A01_sys.xml
run.bat
run.sh
01:41:16 (1660): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:41:16 (1660): 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\35\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\35\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) : {3835136} normal block at 0x00000214E97E95B0, 8 bytes long.
Data: < { > 00 00 7B E9 14 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x00000214EB4CE770, 1080 bytes long.
Data: < \ > D8 1C 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000214E97F3C70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:41:08 (10680): wrapper (7.9.26016): starting
07:41:08 (10680): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
12:53:17 (10680): C:/Windows/system32/cmd.exe exited; CPU time 19157.156250
12:53:17 (10680): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 323214958 bytes.
Dumping objects ->
{1574} normal block at 0x0000028F0863C9F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x0000028F0863C7C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1552} normal block at 0x0000028F0863C4B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1541} normal block at 0x0000028F0863C830, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x0000028F0863C750, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1499} normal block at 0x0000028F0862AFB0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1488} normal block at 0x0000028F0862AF10, 85 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) : {1485} normal block at 0x0000028F086420B0, 8 bytes long.
Data: < > 00 00 16 0A 8F 02 00 00
{882} normal block at 0x0000028F08642E90, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{302} normal block at 0x0000028F08642420, 8 bytes long.
Data: < 3d > C0 33 64 08 8F 02 00 00
{293} normal block at 0x0000028F08625CE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000028F08641F70, 16 bytes long.
Data: < 2d > C8 32 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000028F08642560, 16 bytes long.
Data: < 2d > A0 32 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000028F0863DA00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000028F08642D80, 16 bytes long.
Data: <x2d > 78 32 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000028F08642D30, 16 bytes long.
Data: <P2d > 50 32 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000028F08642240, 16 bytes long.
Data: <(2d > 28 32 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028F086423D0, 16 bytes long.
Data: < 2d > 00 32 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000028F0863C980, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000028F08641F20, 16 bytes long.
Data: <x\b > 78 5C 62 08 8F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028F0863CD40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000028F08642CE0, 16 bytes long.
Data: <P\b > 50 5C 62 08 8F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028F08641E80, 16 bytes long.
Data: <(\b > 28 5C 62 08 8F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028F08642060, 16 bytes long.
Data: < \b > 00 5C 62 08 8F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028F08642920, 16 bytes long.
Data: < [b > D8 5B 62 08 8F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000028F08642C90, 16 bytes long.
Data: < [b > B0 5B 62 08 8F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028F08642740, 16 bytes long.
Data: < [b > 88 5B 62 08 8F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000028F0863D1C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000028F08642A10, 16 bytes long.
Data: <`[b > 60 5B 62 08 8F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028F08625B60, 320 bytes long.
Data: < *d c > 10 2A 64 08 8F 02 00 00 C0 D1 63 08 8F 02 00 00
{272} normal block at 0x0000028F086428D0, 16 bytes long.
Data: < 1d > E0 31 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028F08641ED0, 16 bytes long.
Data: < 1d > B8 31 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000028F0863D3A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000028F086421F0, 16 bytes long.
Data: < 1d > 90 31 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000028F0863D040, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000028F086426A0, 16 bytes long.
Data: < 0d > D8 30 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000028F08642010, 16 bytes long.
Data: < 0d > B0 30 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000028F08642510, 16 bytes long.
Data: < 0d > 88 30 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000028F08641FC0, 16 bytes long.
Data: <`0d > 60 30 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000028F08642470, 16 bytes long.
Data: <80d > 38 30 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000028F08642BF0, 16 bytes long.
Data: < 0d > 10 30 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000028F08642380, 16 bytes long.
Data: < c > D0 C3 63 08 8F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000028F0863C3D0, 40 bytes long.
Data: < #d b > 80 23 64 08 8F 02 00 00 B0 AF 62 08 8F 02 00 00
{258} normal block at 0x0000028F08642330, 16 bytes long.
Data: < /d > F0 2F 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000028F08641E30, 16 bytes long.
Data: < /d > C8 2F 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000028F0863D2E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000028F08642880, 16 bytes long.
Data: < /d > A0 2F 64 08 8F 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000028F08642FA0, 992 bytes long.
Data: < (d c > 80 28 64 08 8F 02 00 00 E0 D2 63 08 8F 02 00 00
{90} normal block at 0x0000028F0863CB60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000028F086360A0, 16 bytes long.
Data: < c > 10 C9 63 08 8F 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000028F0863C910, 40 bytes long.
Data: < `c ` c > A0 60 63 08 8F 02 00 00 60 CB 63 08 8F 02 00 00
{67} normal block at 0x0000028F086369B0, 16 bytes long.
Data: < ( > 80 EA B1 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000028F08636640, 16 bytes long.
Data: <@ ( > 40 E9 B1 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000028F086361E0, 16 bytes long.
Data: < W ( > F8 57 AE 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000028F08636F00, 16 bytes long.
Data: < W ( > D8 57 AE 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000028F08636190, 16 bytes long.
Data: <P ( > 50 04 AE 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000028F086365F0, 16 bytes long.
Data: <0 ( > 30 04 AE 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000028F08636E10, 16 bytes long.
Data: < ( > E0 02 AE 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000028F08636460, 16 bytes long.
Data: < ( > 10 04 AE 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000028F086368C0, 16 bytes long.
Data: <p ( > 70 04 AE 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000028F08636D20, 16 bytes long.
Data: < ( > 18 C0 AC 28 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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