Task 38635807
| Name | MCL1_RE_A39_A03_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND6838_1 |
| Workunit | 31584171 |
| Created | 28 Apr 2026, 18:50:08 UTC |
| Sent | 28 Apr 2026, 18:50:11 UTC |
| Report deadline | 3 May 2026, 18:50:11 UTC |
| Received | 29 Apr 2026, 15:57:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641304 |
| Run time | 10 hours 28 min 2 sec |
| CPU time | 9 hours 55 min 44 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,123.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 464.59 MB |
| Peak swap size | 9.48 GB |
| Peak disk usage | 3.71 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:58:25 (142228): wrapper (7.9.26016): starting
22:58:25 (142228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A03_0.pdb
QB_A39_A03_0.xml
QB_A39_A03.inpcrd
QB_A39_A03_input.yaml
QB_A39_A03.pdb
QB_A39_A03.prmtop
QB_A39_A03_sys.xml
run.bat
run.sh
22:58:27 (142228): Library/usr/bin/tar.exe exited; CPU time 0.062500
22:58:27 (142228): 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) : {3835167} normal block at 0x0000021113C533D0, 8 bytes long.
Data: < > 00 00 BF 13 11 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000211172A8650, 1080 bytes long.
Data: <| > 7C C6 01 00 CD CD CD CD 90 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021113C3D650, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:49:32 (35720): wrapper (7.9.26016): starting
00:49:32 (35720): 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\0\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 0x00000237B4889F00, 8 bytes long.
Data: < ( 7 > 00 00 28 B6 37 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x00000237B488A010, 1080 bytes long.
Data: < | > C8 83 01 00 CD CD CD CD 7C 01 00 00 00 00 00 00
Object dump complete.
06:32:03 (78244): wrapper (7.9.26016): starting
06:32:04 (78244): 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\0\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 0x000002A92DFD9AD0, 8 bytes long.
Data: < / > 00 00 98 2F A9 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000002A92DFDA3C0, 1080 bytes long.
Data: < F | > A8 46 01 00 CD CD CD CD 7C 01 00 00 00 00 00 00
Object dump complete.
14:57:30 (42140): wrapper (7.9.26016): starting
14:57:30 (42140): 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\0\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:56:00 (42140): C:/Windows/system32/cmd.exe exited; CPU time 10477.140625
17:56:00 (42140): 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: 244324124 bytes.
Dumping objects ->
{1599} normal block at 0x00000176DD4B9B10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1588} normal block at 0x00000176DD4B9720, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1577} normal block at 0x00000176DD4B9640, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1566} normal block at 0x00000176DD4B9AA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1555} normal block at 0x00000176DD4B99C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1524} normal block at 0x00000176DD4BEC10, 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) : {1511} normal block at 0x00000176DD4D9390, 8 bytes long.
Data: < v > 00 00 04 DF 76 01 00 00
{307} normal block at 0x00000176DD4D9ED0, 8 bytes long.
Data: < M v > B0 A3 4D DD 76 01 00 00
{298} normal block at 0x00000176DD4BE7B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x00000176DD4D9980, 16 bytes long.
Data: < M v > B8 A2 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000176DD4D97F0, 16 bytes long.
Data: < M v > 90 A2 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000176DD4AE130, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x00000176DD4D9070, 16 bytes long.
Data: <h M v > 68 A2 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000176DD4D9A20, 16 bytes long.
Data: <@ M v > 40 A2 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000176DD4D9D40, 16 bytes long.
Data: < M v > 18 A2 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000176DD4D9930, 16 bytes long.
Data: < M v > F0 A1 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000176DD4B9870, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x00000176DD4D99D0, 16 bytes long.
Data: <H K v > 48 E7 4B DD 76 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000176DD4ADCB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000176DD4D9B60, 16 bytes long.
Data: < K v > 20 E7 4B DD 76 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000176DD4D9520, 16 bytes long.
Data: < K v > F8 E6 4B DD 76 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000176DD4D9250, 16 bytes long.
Data: < K v > D0 E6 4B DD 76 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000176DD4D9CA0, 16 bytes long.
Data: < K v > A8 E6 4B DD 76 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000176DD4D9F20, 16 bytes long.
Data: < K v > 80 E6 4B DD 76 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000176DD4D97A0, 16 bytes long.
Data: <X K v > 58 E6 4B DD 76 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000176DD4AEBB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x00000176DD4D9700, 16 bytes long.
Data: <0 K v > 30 E6 4B DD 76 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000176DD4BE630, 320 bytes long.
Data: < M v J v > 00 97 4D DD 76 01 00 00 B0 EB 4A DD 76 01 00 00
{277} normal block at 0x00000176DD4D9660, 16 bytes long.
Data: < M v > D0 A1 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000176DD4D92A0, 16 bytes long.
Data: < M v > A8 A1 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000176DD4AE0D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000176DD4D9BB0, 16 bytes long.
Data: < M v > 80 A1 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000176DD4AE8B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x00000176DD4D98E0, 16 bytes long.
Data: < M v > C8 A0 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000176DD4D92F0, 16 bytes long.
Data: < M v > A0 A0 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000176DD4D9430, 16 bytes long.
Data: <x M v > 78 A0 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000176DD4D9DE0, 16 bytes long.
Data: <P M v > 50 A0 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000176DD4D9C00, 16 bytes long.
Data: <( M v > 28 A0 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000176DD4D9890, 16 bytes long.
Data: < M v > 00 A0 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000176DD4D9610, 16 bytes long.
Data: <0 K v > 30 9A 4B DD 76 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000176DD4B9A30, 40 bytes long.
Data: < M v K v > 10 96 4D DD 76 01 00 00 10 EC 4B DD 76 01 00 00
{263} normal block at 0x00000176DD4D9200, 16 bytes long.
Data: < M v > E0 9F 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000176DD4D95C0, 16 bytes long.
Data: < M v > B8 9F 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000176DD4AE370, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x00000176DD4D9E80, 16 bytes long.
Data: < M v > 90 9F 4D DD 76 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000176DD4D9F90, 992 bytes long.
Data: < M v p J v > 80 9E 4D DD 76 01 00 00 70 E3 4A DD 76 01 00 00
{95} normal block at 0x00000176DD4AEA30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x00000176DD4D4080, 16 bytes long.
Data: <P K v > 50 99 4B DD 76 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000176DD4B9950, 40 bytes long.
Data: < @M v 0 J v > 80 40 4D DD 76 01 00 00 30 EA 4A DD 76 01 00 00
{72} normal block at 0x00000176DD4D35E0, 16 bytes long.
Data: < > 80 EA EB 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000176DD4D3810, 16 bytes long.
Data: <@ > 40 E9 EB 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000176DD4D3630, 16 bytes long.
Data: < W > F8 57 E8 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000176DD4D3AE0, 16 bytes long.
Data: < W > D8 57 E8 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000176DD4D3CC0, 16 bytes long.
Data: <P > 50 04 E8 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000176DD4D39F0, 16 bytes long.
Data: <0 > 30 04 E8 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000176DD4D3E00, 16 bytes long.
Data: < > E0 02 E8 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000176DD4D3540, 16 bytes long.
Data: < > 10 04 E8 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000176DD4D3C20, 16 bytes long.
Data: <p > 70 04 E8 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000176DD4D3900, 16 bytes long.
Data: < > 18 C0 E6 06 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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