Task 38615589
| Name | p38_2_A27_A23_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND8754_0 |
| Workunit | 31567887 |
| Created | 17 Apr 2026, 16:52:29 UTC |
| Sent | 17 Apr 2026, 17:23:32 UTC |
| Report deadline | 22 Apr 2026, 17:23:32 UTC |
| Received | 18 Apr 2026, 1:28:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651949 |
| Run time | 3 hours 44 min 2 sec |
| CPU time | 3 hours 44 min 2 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,318.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 652.25 MB |
| Peak swap size | 3.71 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:28:21 (17368): wrapper (7.9.26016): starting
20:28:21 (17368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A23_0.pdb
QB_A27_A23_0.xml
QB_A27_A23.inpcrd
QB_A27_A23_input.yaml
QB_A27_A23.pdb
QB_A27_A23.prmtop
QB_A27_A23_sys.xml
run.bat
run.sh
20:28:22 (17368): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:28:22 (17368): 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) : {3835143} normal block at 0x0000026B2E437290, 8 bytes long.
Data: < /k > 00 00 E3 2F 6B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833937} normal block at 0x0000026B300B2200, 1080 bytes long.
Data: < h > 0C 07 00 00 CD CD CD CD 68 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {298} normal block at 0x0000026B2E43C100, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:36:57 (17588): wrapper (7.9.26016): starting
20:36:57 (17588): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1497} normal block at 0x000002180F783A40, 8 bytes long.
Data: < > 00 00 04 11 18 02 00 00
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x000002180F7845B0, 1080 bytes long.
Data: < > H > 84 3E 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
20:43:42 (17756): wrapper (7.9.26016): starting
20:43:42 (17756): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1497} normal block at 0x0000022D43853660, 8 bytes long.
Data: < C- > 00 00 80 43 2D 02 00 00
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x0000022D43854680, 1080 bytes long.
Data: <d H > 64 0A 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
22:05:59 (13368): wrapper (7.9.26016): starting
22:05:59 (13368): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1497} normal block at 0x000001D70D8B4010, 8 bytes long.
Data: < % > 00 00 25 0F D7 01 00 00
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x000001D70D8B4680, 1080 bytes long.
Data: < G H > 14 47 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
00:45:38 (13956): wrapper (7.9.26016): starting
00:45:38 (13956): 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
04:27:44 (13956): C:/Windows/system32/cmd.exe exited; CPU time 13442.578125
04:27:44 (13956): 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: 170599496 bytes.
Dumping objects ->
{1585} normal block at 0x000002504DB80C60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x000002504DB80870, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x000002504DB80AA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1552} normal block at 0x000002504DB80BF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1541} normal block at 0x000002504DB80720, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1510} normal block at 0x000002504DB6AD50, 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) : {1497} normal block at 0x000002504DB83D40, 8 bytes long.
Data: < MP > 00 00 B5 4D 50 02 00 00
{292} normal block at 0x000002504DB83610, 8 bytes long.
Data: < F MP > 80 46 B8 4D 50 02 00 00
{283} normal block at 0x000002504DB68DF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{282} normal block at 0x000002504DB83480, 16 bytes long.
Data: < E MP > 88 45 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002504DB839D0, 16 bytes long.
Data: <`E MP > 60 45 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002504DB7D110, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{279} normal block at 0x000002504DB83D90, 16 bytes long.
Data: <8E MP > 38 45 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002504DB835C0, 16 bytes long.
Data: < E MP > 10 45 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002504DB83CF0, 16 bytes long.
Data: < D MP > E8 44 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002504DB840B0, 16 bytes long.
Data: < D MP > C0 44 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002504DB80800, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{274} normal block at 0x000002504DB83930, 16 bytes long.
Data: < Z MP > B8 5A B6 4D 50 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002504DB7D0B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{272} normal block at 0x000002504DB83C50, 16 bytes long.
Data: < Z MP > 90 5A B6 4D 50 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002504DB83E80, 16 bytes long.
Data: <hZ MP > 68 5A B6 4D 50 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002504DB83430, 16 bytes long.
Data: <@Z MP > 40 5A B6 4D 50 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002504DB832F0, 16 bytes long.
Data: < Z MP > 18 5A B6 4D 50 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002504DB83890, 16 bytes long.
Data: < Y MP > F0 59 B6 4D 50 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002504DB84060, 16 bytes long.
Data: < Y MP > C8 59 B6 4D 50 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002504DB7D050, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{264} normal block at 0x000002504DB84010, 16 bytes long.
Data: < Y MP > A0 59 B6 4D 50 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002504DB659A0, 320 bytes long.
Data: < @ MP P MP > 10 40 B8 4D 50 02 00 00 50 D0 B7 4D 50 02 00 00
{262} normal block at 0x000002504DB83F70, 16 bytes long.
Data: < D MP > A0 44 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002504DB83390, 16 bytes long.
Data: <xD MP > 78 44 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002504DB7CFF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{259} normal block at 0x000002504DB83840, 16 bytes long.
Data: <PD MP > 50 44 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002504DB7C870, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{257} normal block at 0x000002504DB83340, 16 bytes long.
Data: < C MP > 98 43 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002504DB841F0, 16 bytes long.
Data: <pC MP > 70 43 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002504DB841A0, 16 bytes long.
Data: <HC MP > 48 43 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002504DB833E0, 16 bytes long.
Data: < C MP > 20 43 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002504DB83660, 16 bytes long.
Data: < B MP > F8 42 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002504DB83520, 16 bytes long.
Data: < B MP > D0 42 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000002504DB83FC0, 16 bytes long.
Data: <@ MP > 40 06 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000002504DB80640, 40 bytes long.
Data: < ? MP P MP > C0 3F B8 4D 50 02 00 00 50 AD B6 4D 50 02 00 00
{248} normal block at 0x000002504DB83BB0, 16 bytes long.
Data: < B MP > B0 42 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{247} normal block at 0x000002504DB83F20, 16 bytes long.
Data: < B MP > 88 42 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{246} normal block at 0x000002504DB7C810, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{245} normal block at 0x000002504DB83CA0, 16 bytes long.
Data: <`B MP > 60 42 B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{244} normal block at 0x000002504DB84260, 992 bytes long.
Data: < < MP MP > A0 3C B8 4D 50 02 00 00 10 C8 B7 4D 50 02 00 00
{80} normal block at 0x000002504DB7D170, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{79} normal block at 0x000002504DB771A0, 16 bytes long.
Data: <0 MP > 30 0A B8 4D 50 02 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000002504DB80A30, 40 bytes long.
Data: < q MP p MP > A0 71 B7 4D 50 02 00 00 70 D1 B7 4D 50 02 00 00
{57} normal block at 0x000002504DB769D0, 16 bytes long.
Data: < > 80 EA 80 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002504DB76DE0, 16 bytes long.
Data: <@ > 40 E9 80 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002504DB76D90, 16 bytes long.
Data: < W} > F8 57 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002504DB76570, 16 bytes long.
Data: < W} > D8 57 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000002504DB763E0, 16 bytes long.
Data: <P } > 50 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000002504DB77290, 16 bytes long.
Data: <0 } > 30 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{51} normal block at 0x000002504DB76A70, 16 bytes long.
Data: < } > E0 02 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{50} normal block at 0x000002504DB76430, 16 bytes long.
Data: < } > 10 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{49} normal block at 0x000002504DB76660, 16 bytes long.
Data: <p } > 70 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{48} normal block at 0x000002504DB76CF0, 16 bytes long.
Data: < { > 18 C0 7B 87 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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