Task 38618414
| Name | p38_2_A27_A09_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND5467_1 |
| Workunit | 31568704 |
| Created | 18 Apr 2026, 12:36:46 UTC |
| Sent | 18 Apr 2026, 12:36:48 UTC |
| Report deadline | 23 Apr 2026, 12:36:48 UTC |
| Received | 19 Apr 2026, 7:46:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638488 |
| Run time | 8 hours 20 min 26 sec |
| CPU time | 8 hours 17 min 29 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,746.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 685.41 MB |
| Peak swap size | 6.87 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:53:21 (39360): wrapper (7.9.26016): starting
11:53:21 (39360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
11:53:22 (39360): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:53:22 (39360): 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) : {3835317} normal block at 0x000001B979DAFCD0, 8 bytes long.
Data: < z > 00 00 13 7A B9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001B97B9C62A0, 1080 bytes long.
Data: < \ > A8 18 00 00 CD CD CD CD 5C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B979DA2AB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:13:48 (53440): wrapper (7.9.26016): starting
14:13:48 (53440): 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) : {1659} normal block at 0x00000211A4987A30, 8 bytes long.
Data: < > 00 00 E4 A4 11 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000211A49880A0, 1080 bytes long.
Data: < \ > 80 A6 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00
Object dump complete.
14:59:20 (34468): wrapper (7.9.26016): starting
14:59:20 (34468): 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) : {1659} normal block at 0x0000022316AF6650, 8 bytes long.
Data: < # > 00 00 AC 16 23 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000022316AF72B0, 1080 bytes long.
Data: < > A4 D0 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
16:12:15 (17180): wrapper (7.9.26016): starting
16:12:15 (17180): 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) : {1659} normal block at 0x0000026E22FF63E0, 8 bytes long.
Data: < "n > 00 00 F9 22 6E 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000026E22FF73B0, 1080 bytes long.
Data: <tM > 74 4D 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
Object dump complete.
17:21:59 (47840): wrapper (7.9.26016): starting
17:21:59 (47840): 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) : {1659} normal block at 0x00000162A7078A00, 8 bytes long.
Data: < g b > 00 00 67 A7 62 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000162A7079020, 1080 bytes long.
Data: < > B4 B2 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
Object dump complete.
23:36:14 (55784): wrapper (7.9.26016): starting
23:36:14 (55784): 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
03:45:50 (55784): C:/Windows/system32/cmd.exe exited; CPU time 15086.515625
03:45:50 (55784): 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: 308235194 bytes.
Dumping objects ->
{1747} normal block at 0x000001F7EEC07A00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1736} normal block at 0x000001F7EEC07840, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1725} normal block at 0x000001F7EEC073E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1714} normal block at 0x000001F7EEC077D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1703} normal block at 0x000001F7EEC07680, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1672} normal block at 0x000001F7EEBF01A0, 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) : {1659} normal block at 0x000001F7EEC083D0, 8 bytes long.
Data: < > 00 00 BB EE F7 01 00 00
{309} normal block at 0x000001F7EEC088D0, 8 bytes long.
Data: < > F0 8E C0 EE F7 01 00 00
{300} normal block at 0x000001F7EEBF2220, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001F7EEC087E0, 16 bytes long.
Data: < > F8 8D C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F7EEC08880, 16 bytes long.
Data: < > D0 8D C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F7EEC004E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001F7EEC07E80, 16 bytes long.
Data: < > A8 8D C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F7EEC07FC0, 16 bytes long.
Data: < > 80 8D C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F7EEC08010, 16 bytes long.
Data: <X > 58 8D C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F7EEC08380, 16 bytes long.
Data: <0 > 30 8D C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F7EEC07610, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001F7EEC07DE0, 16 bytes long.
Data: < / > 08 2F BF EE F7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F7EEC00720, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001F7EEC08830, 16 bytes long.
Data: < . > E0 2E BF EE F7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F7EEC07E30, 16 bytes long.
Data: < . > B8 2E BF EE F7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F7EEC07D90, 16 bytes long.
Data: < . > 90 2E BF EE F7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F7EEC08790, 16 bytes long.
Data: <h. > 68 2E BF EE F7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F7EEC08A10, 16 bytes long.
Data: <@. > 40 2E BF EE F7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F7EEC08970, 16 bytes long.
Data: < . > 18 2E BF EE F7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F7EEC00960, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001F7EEC08A60, 16 bytes long.
Data: < - > F0 2D BF EE F7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F7EEBF2DF0, 320 bytes long.
Data: <` ` > 60 8A C0 EE F7 01 00 00 60 09 C0 EE F7 01 00 00
{279} normal block at 0x000001F7EEC07C50, 16 bytes long.
Data: < > 10 8D C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F7EEC08290, 16 bytes long.
Data: < > E8 8C C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F7EEBFFBE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001F7EEC08740, 16 bytes long.
Data: < > C0 8C C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F7EEC008A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001F7EEC08240, 16 bytes long.
Data: < > 08 8C C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F7EEC08150, 16 bytes long.
Data: < > E0 8B C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F7EEC07ED0, 16 bytes long.
Data: < > B8 8B C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F7EEC089C0, 16 bytes long.
Data: < > 90 8B C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F7EEC08650, 16 bytes long.
Data: <h > 68 8B C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F7EEC08600, 16 bytes long.
Data: <@ > 40 8B C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F7EEC07C00, 16 bytes long.
Data: < y > 20 79 C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F7EEC07920, 40 bytes long.
Data: < | > 00 7C C0 EE F7 01 00 00 A0 01 BF EE F7 01 00 00
{265} normal block at 0x000001F7EEC07CF0, 16 bytes long.
Data: < > 20 8B C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F7EEC08920, 16 bytes long.
Data: < > F8 8A C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F7EEC00120, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001F7EEC07CA0, 16 bytes long.
Data: < > D0 8A C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F7EEC08AD0, 992 bytes long.
Data: < | > A0 7C C0 EE F7 01 00 00 20 01 C0 EE F7 01 00 00
{97} normal block at 0x000001F7EEC00660, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001F7EEBFE4A0, 16 bytes long.
Data: <ps > 70 73 C0 EE F7 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001F7EEC07370, 40 bytes long.
Data: < ` > A0 E4 BF EE F7 01 00 00 60 06 C0 EE F7 01 00 00
{74} normal block at 0x000001F7EEBFE590, 16 bytes long.
Data: < Q~ > 80 EA 51 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F7EEBFE270, 16 bytes long.
Data: <@ Q~ > 40 E9 51 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F7EEBFDBE0, 16 bytes long.
Data: < WN~ > F8 57 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F7EEBFE540, 16 bytes long.
Data: < WN~ > D8 57 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F7EEBFDB40, 16 bytes long.
Data: <P N~ > 50 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F7EEBFD8C0, 16 bytes long.
Data: <0 N~ > 30 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F7EEBFE220, 16 bytes long.
Data: < N~ > E0 02 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F7EEBFE400, 16 bytes long.
Data: < N~ > 10 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F7EEBFDC80, 16 bytes long.
Data: <p N~ > 70 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F7EEBFDD20, 16 bytes long.
Data: < L~ > 18 C0 4C 7E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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