Task 38624269
| Name | p38_2_A27_A18_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND1539_1 |
| Workunit | 31567881 |
| Created | 22 Apr 2026, 17:26:48 UTC |
| Sent | 22 Apr 2026, 17:26:49 UTC |
| Report deadline | 27 Apr 2026, 17:26:49 UTC |
| Received | 23 Apr 2026, 13:59:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 160246 |
| Run time | 17 hours 54 min 42 sec |
| CPU time | 10 hours 3 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,380.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 630.88 MB |
| Peak swap size | 2.17 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:31:47 (14524): wrapper (7.9.26016): starting
18:31:47 (14524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
18:32:06 (14524): Library/usr/bin/tar.exe exited; CPU time 0.078125
18:32:06 (14524): 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 'G:\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 'G:\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) : {3835139} normal block at 0x0000022EDEDDD3F0, 8 bytes long.
Data: < . > 00 00 DA DE 2E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000022EDEDCD840, 1080 bytes long.
Data: < > B8 12 00 00 CD CD CD CD C8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022EDEDD0EB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:30:42 (7948): wrapper (7.9.26016): starting
19:30:42 (7948): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\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) : {1484} normal block at 0x000001C1FA485D50, 8 bytes long.
Data: < > 00 00 8D FA C1 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001C1FA486AA0, 1080 bytes long.
Data: < 9 > E8 39 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
19:37:11 (11060): wrapper (7.9.26016): starting
19:37:11 (11060): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\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) : {1484} normal block at 0x0000021418DB5E60, 8 bytes long.
Data: < > 00 00 20 19 14 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000021418DB63E0, 1080 bytes long.
Data: <P1 > 50 31 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
19:58:05 (11216): wrapper (7.9.26016): starting
19:58:05 (11216): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:22:27 (11216): C:/Windows/system32/cmd.exe exited; CPU time 36212.828125
14:22:27 (11216): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 782911849 bytes.
Dumping objects ->
{1573} normal block at 0x00000278948548B0, 48 bytes long.
Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C
{1562} normal block at 0x0000027894850E90, 32 bytes long.
Data: <HOME=G:\BOINC\sl> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C
{1551} normal block at 0x0000027894850AD0, 32 bytes long.
Data: <TMP=G:\BOINC\slo> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1540} normal block at 0x0000027894850590, 32 bytes long.
Data: <TEMP=G:\BOINC\sl> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C
{1529} normal block at 0x0000027894850A70, 32 bytes long.
Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C
{1498} normal block at 0x00000278948547D0, 48 bytes long.
Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C
{1487} normal block at 0x000002789483FAB0, 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) : {1484} normal block at 0x0000027894855420, 8 bytes long.
Data: < } x > 00 00 7D 94 78 02 00 00
{882} normal block at 0x000002789483CF70, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x0000027894855100, 8 bytes long.
Data: <@d x > 40 64 85 94 78 02 00 00
{297} normal block at 0x0000027894846D50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000027894855F60, 16 bytes long.
Data: <Hc x > 48 63 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000027894855560, 16 bytes long.
Data: < c x > 20 63 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000027894850DD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000278948553D0, 16 bytes long.
Data: < b x > F8 62 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000278948550B0, 16 bytes long.
Data: < b x > D0 62 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027894855150, 16 bytes long.
Data: < b x > A8 62 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027894855D80, 16 bytes long.
Data: < b x > 80 62 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027894854A70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000278948551F0, 16 bytes long.
Data: < x > 88 E5 83 94 78 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000027894850CB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000278948552E0, 16 bytes long.
Data: <` x > 60 E5 83 94 78 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027894855970, 16 bytes long.
Data: <8 x > 38 E5 83 94 78 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027894855650, 16 bytes long.
Data: < x > 10 E5 83 94 78 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027894855C40, 16 bytes long.
Data: < x > E8 E4 83 94 78 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000278948555B0, 16 bytes long.
Data: < x > C0 E4 83 94 78 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027894855510, 16 bytes long.
Data: < x > 98 E4 83 94 78 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027894850BF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000027894855290, 16 bytes long.
Data: <p x > 70 E4 83 94 78 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002789483E470, 320 bytes long.
Data: < R x x > 90 52 85 94 78 02 00 00 F0 0B 85 94 78 02 00 00
{276} normal block at 0x0000027894855C90, 16 bytes long.
Data: <`b x > 60 62 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027894855240, 16 bytes long.
Data: <8b x > 38 62 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027894850710, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000278948551A0, 16 bytes long.
Data: < b x > 10 62 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027894850B90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000027894855920, 16 bytes long.
Data: <Xa x > 58 61 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027894855BF0, 16 bytes long.
Data: <0a x > 30 61 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027894855380, 16 bytes long.
Data: < a x > 08 61 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027894855BA0, 16 bytes long.
Data: < ` x > E0 60 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000278948554C0, 16 bytes long.
Data: < ` x > B8 60 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027894855CE0, 16 bytes long.
Data: < ` x > 90 60 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000278948556F0, 16 bytes long.
Data: <@H x > 40 48 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027894854840, 40 bytes long.
Data: < V x G x > F0 56 85 94 78 02 00 00 D0 47 85 94 78 02 00 00
{262} normal block at 0x0000027894855B50, 16 bytes long.
Data: <p` x > 70 60 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027894855060, 16 bytes long.
Data: <H` x > 48 60 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027894850EF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000027894855E20, 16 bytes long.
Data: < ` x > 20 60 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000027894856020, 992 bytes long.
Data: < ^ x x > 20 5E 85 94 78 02 00 00 F0 0E 85 94 78 02 00 00
{94} normal block at 0x0000027894850C50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002789484D200, 16 bytes long.
Data: < D x > C0 44 85 94 78 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000278948544C0, 40 bytes long.
Data: < x P x > 00 D2 84 94 78 02 00 00 50 0C 85 94 78 02 00 00
{71} normal block at 0x000002789484CC10, 16 bytes long.
Data: < H > 80 EA CC 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002789484D250, 16 bytes long.
Data: <@ H > 40 E9 CC 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002789484CCB0, 16 bytes long.
Data: < W H > F8 57 C9 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002789484D890, 16 bytes long.
Data: < W H > D8 57 C9 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002789484D390, 16 bytes long.
Data: <P H > 50 04 C9 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002789484D070, 16 bytes long.
Data: <0 H > 30 04 C9 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002789484D520, 16 bytes long.
Data: < H > E0 02 C9 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002789484CFD0, 16 bytes long.
Data: < H > 10 04 C9 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002789484CF30, 16 bytes long.
Data: <p H > 70 04 C9 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002789484D110, 16 bytes long.
Data: < H > 18 C0 C7 48 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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