Task 38642552
| Name | p38_3_A34_A33_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND8372_2 |
| Workunit | 31588195 |
| Created | 6 May 2026, 16:18:34 UTC |
| Sent | 6 May 2026, 16:18:42 UTC |
| Report deadline | 11 May 2026, 16:18:42 UTC |
| Received | 10 May 2026, 12:06:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640006 |
| Run time | 11 hours 7 min 20 sec |
| CPU time | 11 hours 7 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,160.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 621.27 MB |
| Peak swap size | 6.68 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:27:51 (418652): wrapper (7.9.26016): starting
19:27:51 (418652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A33_0.pdb
QB_A34_A33_0.xml
QB_A34_A33.inpcrd
QB_A34_A33_input.yaml
QB_A34_A33.pdb
QB_A34_A33.prmtop
QB_A34_A33_sys.xml
run.bat
run.sh
19:27:56 (418652): Library/usr/bin/tar.exe exited; CPU time 0.046875
19:27:56 (418652): 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\1\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\1\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.
21:00:38 (442736): wrapper (7.9.26016): starting
21:00:38 (442736): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\1\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1511} normal block at 0x000002376E4D6F40, 8 bytes long.
Data: < n7 > 00 00 A2 6E 37 02 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x000002376E4D6390, 1080 bytes long.
Data: < > 14 BE 06 00 CD CD CD CD 9C 01 00 00 00 00 00 00
Object dump complete.
21:17:38 (435600): wrapper (7.9.26016): starting
21:17:38 (435600): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\1\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1511} normal block at 0x000002684AC57750, 8 bytes long.
Data: < Jh > 00 00 C1 4A 68 02 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x000002684AC56380, 1080 bytes long.
Data: < > 04 B8 06 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:23:10 (458328): wrapper (7.9.26016): starting
22:23:10 (458328): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
15:11:55 (15776): wrapper (7.9.26016): starting
15:11:55 (15776): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\1\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1511} normal block at 0x0000020892DE7640, 8 bytes long.
Data: < > 00 00 DA 92 08 02 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x0000020892DE7CB0, 1080 bytes long.
Data: < > F8 C4 06 00 CD CD CD CD CC 01 00 00 00 00 00 00
Object dump complete.
18:18:44 (482460): wrapper (7.9.26016): starting
18:18:44 (482460): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\1\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1510} normal block at 0x000002AC227171B0, 8 bytes long.
Data: < n" > 00 00 6E 22 AC 02 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x000002AC22716380, 1080 bytes long.
Data: < > 90 F3 06 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
11:37:32 (465104): wrapper (7.9.26016): starting
11:37:32 (465104): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\1\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1511} normal block at 0x0000024F15929180, 8 bytes long.
Data: < O > 00 00 8C 15 4F 02 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x0000024F15929AD0, 1080 bytes long.
Data: < > EC C3 04 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
14:03:01 (524064): wrapper (7.9.26016): starting
14:03:01 (524064): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\1\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:06:10 (524064): C:/Windows/system32/cmd.exe exited; CPU time 119.421875
14:06:10 (524064): 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: 3316558 bytes.
Dumping objects ->
{1598} normal block at 0x000001DBF9D95300, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1587} normal block at 0x000001DBF9D950D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1576} normal block at 0x000001DBF9D94D50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1565} normal block at 0x000001DBF9D95370, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1554} normal block at 0x000001DBF9D95290, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1523} normal block at 0x000001DBF9D7FDE0, 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) : {1510} normal block at 0x000001DBF9D975E0, 8 bytes long.
Data: < > 00 00 D5 F9 DB 01 00 00
{316} normal block at 0x000001DBF9D979F0, 8 bytes long.
Data: < d > 90 64 D9 F9 DB 01 00 00
{307} normal block at 0x000001DBF9D82F90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{306} normal block at 0x000001DBF9D97180, 16 bytes long.
Data: < } > D8 7D D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001DBF9D97450, 16 bytes long.
Data: < } > B0 7D D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001DBF9D911C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{303} normal block at 0x000001DBF9D96B40, 16 bytes long.
Data: < } > 88 7D D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001DBF9D979A0, 16 bytes long.
Data: <`} > 60 7D D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001DBF9D96FA0, 16 bytes long.
Data: <8} > 38 7D D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001DBF9D97900, 16 bytes long.
Data: < } > 10 7D D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001DBF9D94DC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{298} normal block at 0x000001DBF9D96D70, 16 bytes long.
Data: <X > 58 09 D8 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001DBF9D90740, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{296} normal block at 0x000001DBF9D96CD0, 16 bytes long.
Data: <0 > 30 09 D8 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DBF9D974F0, 16 bytes long.
Data: < > 08 09 D8 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DBF9D96C80, 16 bytes long.
Data: < > E0 08 D8 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DBF9D97950, 16 bytes long.
Data: < > B8 08 D8 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DBF9D974A0, 16 bytes long.
Data: < > 90 08 D8 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DBF9D96EB0, 16 bytes long.
Data: <h > 68 08 D8 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DBF9D910A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{288} normal block at 0x000001DBF9D973B0, 16 bytes long.
Data: <@ > 40 08 D8 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DBF9D80840, 320 bytes long.
Data: < s > B0 73 D9 F9 DB 01 00 00 A0 10 D9 F9 DB 01 00 00
{286} normal block at 0x000001DBF9D97360, 16 bytes long.
Data: < | > F0 7C D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DBF9D97860, 16 bytes long.
Data: < | > C8 7C D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DBF9D91040, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{283} normal block at 0x000001DBF9D97130, 16 bytes long.
Data: < | > A0 7C D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DBF9D90680, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{281} normal block at 0x000001DBF9D97310, 16 bytes long.
Data: < { > E8 7B D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DBF9D97A40, 16 bytes long.
Data: < { > C0 7B D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DBF9D978B0, 16 bytes long.
Data: < { > 98 7B D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DBF9D96AF0, 16 bytes long.
Data: <p{ > 70 7B D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DBF9D96C30, 16 bytes long.
Data: <H{ > 48 7B D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DBF9D96E10, 16 bytes long.
Data: < { > 20 7B D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DBF9D96F00, 16 bytes long.
Data: <pL > 70 4C D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DBF9D94C70, 40 bytes long.
Data: < o > 00 6F D9 F9 DB 01 00 00 E0 FD D7 F9 DB 01 00 00
{272} normal block at 0x000001DBF9D972C0, 16 bytes long.
Data: < { > 00 7B D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DBF9D96BE0, 16 bytes long.
Data: < z > D8 7A D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DBF9D90B60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{269} normal block at 0x000001DBF9D96F50, 16 bytes long.
Data: < z > B0 7A D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DBF9D97AB0, 992 bytes long.
Data: <Po ` > 50 6F D9 F9 DB 01 00 00 60 0B D9 F9 DB 01 00 00
{104} normal block at 0x000001DBF9D90E60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{103} normal block at 0x000001DBF9D8E950, 16 bytes long.
Data: < L > E0 4C D9 F9 DB 01 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x000001DBF9D94CE0, 40 bytes long.
Data: <P ` > 50 E9 D8 F9 DB 01 00 00 60 0E D9 F9 DB 01 00 00
{81} normal block at 0x000001DBF9D8EA40, 16 bytes long.
Data: < # > 80 EA 23 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001DBF9D8E680, 16 bytes long.
Data: <@ # > 40 E9 23 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001DBF9D8E8B0, 16 bytes long.
Data: < W > F8 57 20 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001DBF9D8ED60, 16 bytes long.
Data: < W > D8 57 20 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001DBF9D8E130, 16 bytes long.
Data: <P > 50 04 20 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001DBF9D8EEF0, 16 bytes long.
Data: <0 > 30 04 20 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001DBF9D8E360, 16 bytes long.
Data: < > E0 02 20 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001DBF9D8EE50, 16 bytes long.
Data: < > 10 04 20 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001DBF9D8EE00, 16 bytes long.
Data: <p > 70 04 20 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001DBF9D8E630, 16 bytes long.
Data: < > 18 C0 1E 18 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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