Task 38581727
| Name | JNK1_A28_A21_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND6850_0 |
| Workunit | 31546168 |
| Created | 12 Dec 2025, 13:48:05 UTC |
| Sent | 12 Dec 2025, 13:48:10 UTC |
| Report deadline | 17 Dec 2025, 13:48:10 UTC |
| Received | 14 Dec 2025, 23:59:40 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 174866 |
| Run time | 8 hours 30 min 18 sec |
| CPU time | 7 hours 50 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,672.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 675.89 MB |
| Peak swap size | 6.71 GB |
| Peak disk usage | 3.65 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:54:55 (114116): wrapper (7.9.26016): starting
13:54:55 (114116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A21_0.pdb
QB_A28_A21_0.xml
QB_A28_A21_equil.pdb
QB_A28_A21.inpcrd
QB_A28_A21_input.yaml
QB_A28_A21_mdlambda.pdb
QB_A28_A21_min.pdb
QB_A28_A21_npt.pdb
QB_A28_A21_out_merged_nowater.pdb
QB_A28_A21.pdb
QB_A28_A21.prmtop
QB_A28_A21_sys.xml
QB_A28_A21_therm.pdb
run.bat
run.sh
13:55:00 (114116): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:55:00 (114116): 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 'D:\BOINC\data\slots\3\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 'D:\BOINC\data\slots\3\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) : {3835137} normal block at 0x000001BC9584DEA0, 8 bytes long.
Data: < > 00 00 CA 95 BC 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000001BC97603600, 1080 bytes long.
Data: <X > 58 B9 01 00 CD CD CD CD 90 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001BC95840D20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:32:38 (125296): wrapper (7.9.26016): starting
18:32:38 (125296): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\data\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
00:54:48 (125296): C:/Windows/system32/cmd.exe exited; CPU time 21329.156250
00:54:48 (125296): 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: 436873272 bytes.
Dumping objects ->
{1577} normal block at 0x0000023DE3E45520, 48 bytes long.
Data: <PATH=D:\BOINC\da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61
{1566} normal block at 0x0000023DE3E40FF0, 32 bytes long.
Data: <HOME=D:\BOINC\da> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61
{1555} normal block at 0x0000023DE3E40D50, 32 bytes long.
Data: <TMP=D:\BOINC\dat> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61 74
{1544} normal block at 0x0000023DE3E412F0, 32 bytes long.
Data: <TEMP=D:\BOINC\da> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61
{1533} normal block at 0x0000023DE3E417D0, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1502} normal block at 0x0000023DE3E45440, 48 bytes long.
Data: <PATH=D:\BOINC\da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61
{1491} normal block at 0x0000023DE3E44C10, 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) : {1488} normal block at 0x0000023DE3E46710, 8 bytes long.
Data: < = > 00 00 E1 E3 3D 02 00 00
{882} normal block at 0x0000023DE3E31700, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{300} normal block at 0x0000023DE3E46670, 8 bytes long.
Data: <@l = > 40 6C E4 E3 3D 02 00 00
{291} normal block at 0x0000023DE3E31B90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000023DE3E45900, 16 bytes long.
Data: <Hk = > 48 6B E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023DE3E46210, 16 bytes long.
Data: < k = > 20 6B E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023DE3E41590, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000023DE3E46530, 16 bytes long.
Data: < j = > F8 6A E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023DE3E45860, 16 bytes long.
Data: < j = > D0 6A E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023DE3E463F0, 16 bytes long.
Data: < j = > A8 6A E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023DE3E466C0, 16 bytes long.
Data: < j = > 80 6A E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023DE3E454B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000023DE3E46170, 16 bytes long.
Data: < = > 88 F0 E2 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023DE3E41770, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000023DE3E46080, 16 bytes long.
Data: <` = > 60 F0 E2 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023DE3E45C70, 16 bytes long.
Data: <8 = > 38 F0 E2 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023DE3E45F90, 16 bytes long.
Data: < = > 10 F0 E2 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023DE3E45D10, 16 bytes long.
Data: < = > E8 EF E2 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023DE3E45D60, 16 bytes long.
Data: < = > C0 EF E2 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023DE3E45A40, 16 bytes long.
Data: < = > 98 EF E2 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023DE3E40F30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000023DE3E46620, 16 bytes long.
Data: <p = > 70 EF E2 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023DE3E2EF70, 320 bytes long.
Data: < f = 0 = > 20 66 E4 E3 3D 02 00 00 30 0F E4 E3 3D 02 00 00
{270} normal block at 0x0000023DE3E460D0, 16 bytes long.
Data: <`j = > 60 6A E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023DE3E465D0, 16 bytes long.
Data: <8j = > 38 6A E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023DE3E414D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000023DE3E46300, 16 bytes long.
Data: < j = > 10 6A E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023DE3E40DB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000023DE3E463A0, 16 bytes long.
Data: <Xi = > 58 69 E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023DE3E46490, 16 bytes long.
Data: <0i = > 30 69 E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023DE3E45E50, 16 bytes long.
Data: < i = > 08 69 E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023DE3E462B0, 16 bytes long.
Data: < h = > E0 68 E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023DE3E45C20, 16 bytes long.
Data: < h = > B8 68 E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023DE3E46350, 16 bytes long.
Data: < h = > 90 68 E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023DE3E464E0, 16 bytes long.
Data: < V = > E0 56 E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023DE3E456E0, 40 bytes long.
Data: < d = @T = > E0 64 E4 E3 3D 02 00 00 40 54 E4 E3 3D 02 00 00
{256} normal block at 0x0000023DE3E45BD0, 16 bytes long.
Data: <ph = > 70 68 E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000023DE3E458B0, 16 bytes long.
Data: <Hh = > 48 68 E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000023DE3E40F90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000023DE3E45B80, 16 bytes long.
Data: < h = > 20 68 E4 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000023DE3E46820, 992 bytes long.
Data: < [ = = > 80 5B E4 E3 3D 02 00 00 90 0F E4 E3 3D 02 00 00
{88} normal block at 0x0000023DE3E41650, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000023DE3E3D310, 16 bytes long.
Data: <@ = > 40 E6 E2 E3 3D 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000023DE3E2E640, 40 bytes long.
Data: < = P = > 10 D3 E3 E3 3D 02 00 00 50 16 E4 E3 3D 02 00 00
{65} normal block at 0x0000023DE3E3D400, 16 bytes long.
Data: < 9 > 80 EA 39 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023DE3E3DE00, 16 bytes long.
Data: <@ 9 > 40 E9 39 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023DE3E3DFE0, 16 bytes long.
Data: < W6 > F8 57 36 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023DE3E3D4F0, 16 bytes long.
Data: < W6 > D8 57 36 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023DE3E3D720, 16 bytes long.
Data: <P 6 > 50 04 36 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023DE3E3D7C0, 16 bytes long.
Data: <0 6 > 30 04 36 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023DE3E3D680, 16 bytes long.
Data: < 6 > E0 02 36 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023DE3E3DA40, 16 bytes long.
Data: < 6 > 10 04 36 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000023DE3E3D900, 16 bytes long.
Data: <p 6 > 70 04 36 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000023DE3E3D450, 16 bytes long.
Data: < 4 > 18 C0 34 1B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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