Task 38610477
| Name | tnks2_A19_A10_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-2-6-RND7719_0 |
| Workunit | 31563370 |
| Created | 15 Apr 2026, 10:17:29 UTC |
| Sent | 15 Apr 2026, 10:17:34 UTC |
| Report deadline | 20 Apr 2026, 10:17:34 UTC |
| Received | 16 Apr 2026, 7:14:49 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650231 |
| Run time | 8 hours 10 min 29 sec |
| CPU time | 7 hours 2 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,117.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 488.63 MB |
| Peak swap size | 3.48 GB |
| Peak disk usage | 4.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:13:46 (44460): wrapper (7.9.26016): starting
12:13:46 (44460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A10_0.pdb
QB_A19_A10_0.xml
QB_A19_A10.inpcrd
QB_A19_A10_input.yaml
QB_A19_A10.pdb
QB_A19_A10.prmtop
QB_A19_A10_sys.xml
run.bat
run.sh
12:14:47 (44460): Library/usr/bin/tar.exe exited; CPU time 0.031250
12:14:47 (44460): 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\7\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\7\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) : {3843685} normal block at 0x00000289D303A360, 8 bytes long.
Data: < 7 > 00 00 37 D3 89 02 00 00
..\lib\diagnostics_win.cpp(417) : {3842452} normal block at 0x00000289D302E3B0, 1080 bytes long.
Data: < - > 0C 2D 00 00 CD CD CD CD D4 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x00000289D30318E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:18:41 (72048): wrapper (7.9.26016): starting
18:18:41 (72048): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x00000148B2F36580, 8 bytes long.
Data: < H > 00 00 F0 B2 48 01 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x00000148B2F35980, 1080 bytes long.
Data: < > D4 1D 01 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
18:59:21 (73256): wrapper (7.9.26016): starting
18:59:22 (73256): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x0000020D53016800, 8 bytes long.
Data: < R > 00 00 FE 52 0D 02 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x0000020D53015980, 1080 bytes long.
Data: <( > 28 1A 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
20:09:10 (55536): wrapper (7.9.26016): starting
20:09:10 (55536): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x0000023FF9426900, 8 bytes long.
Data: < 8 ? > 00 00 38 F9 3F 02 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x0000023FF94258F0, 1080 bytes long.
Data: < > 80 18 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
20:29:28 (65232): wrapper (7.9.26016): starting
20:29:28 (65232): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x000001F40D0B6080, 8 bytes long.
Data: < j > 00 00 6A 0D F4 01 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x000001F40D0B5980, 1080 bytes long.
Data: <PZ > 50 5A 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
22:00:04 (12240): wrapper (7.9.26016): starting
22:00:04 (12240): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
02:14:06 (12240): C:/Windows/system32/cmd.exe exited; CPU time 12841.906250
02:14:06 (12240): 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: 380197994 bytes.
Dumping objects ->
{1637} normal block at 0x000001EEFD9331F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1626} normal block at 0x000001EEFD9335E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1615} normal block at 0x000001EEFD933570, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1604} normal block at 0x000001EEFD933110, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x000001EEFD933650, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1562} normal block at 0x000001EEFD920B10, 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) : {1549} normal block at 0x000001EEFD936300, 8 bytes long.
Data: < > 00 00 E0 FD EE 01 00 00
{317} normal block at 0x000001EEFD9368A0, 8 bytes long.
Data: < Y > 80 59 93 FD EE 01 00 00
{308} normal block at 0x000001EEFD922920, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{307} normal block at 0x000001EEFD936760, 16 bytes long.
Data: < r > C8 72 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001EEFD9365D0, 16 bytes long.
Data: < r > A0 72 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001EEFD930840, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{304} normal block at 0x000001EEFD936AD0, 16 bytes long.
Data: <xr > 78 72 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001EEFD9362B0, 16 bytes long.
Data: <Pr > 50 72 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001EEFD936850, 16 bytes long.
Data: <(r > 28 72 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001EEFD9369E0, 16 bytes long.
Data: < r > 00 72 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001EEFD933500, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{299} normal block at 0x000001EEFD936580, 16 bytes long.
Data: < > 08 FF 91 FD EE 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001EEFD931080, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{297} normal block at 0x000001EEFD936710, 16 bytes long.
Data: < > E0 FE 91 FD EE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EEFD936210, 16 bytes long.
Data: < > B8 FE 91 FD EE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EEFD9361C0, 16 bytes long.
Data: < > 90 FE 91 FD EE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EEFD936080, 16 bytes long.
Data: <h > 68 FE 91 FD EE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EEFD936C60, 16 bytes long.
Data: <@ > 40 FE 91 FD EE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EEFD936670, 16 bytes long.
Data: < > 18 FE 91 FD EE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EEFD930E40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{289} normal block at 0x000001EEFD935FE0, 16 bytes long.
Data: < > F0 FD 91 FD EE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EEFD91FDF0, 320 bytes long.
Data: < _ @ > E0 5F 93 FD EE 01 00 00 40 0E 93 FD EE 01 00 00
{287} normal block at 0x000001EEFD936940, 16 bytes long.
Data: < q > E0 71 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EEFD936F30, 16 bytes long.
Data: < q > B8 71 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EEFD9306C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{284} normal block at 0x000001EEFD936530, 16 bytes long.
Data: < q > 90 71 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EEFD930C60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{282} normal block at 0x000001EEFD936170, 16 bytes long.
Data: < p > D8 70 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EEFD936C10, 16 bytes long.
Data: < p > B0 70 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EEFD936120, 16 bytes long.
Data: < p > 88 70 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EEFD936030, 16 bytes long.
Data: <`p > 60 70 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EEFD936EE0, 16 bytes long.
Data: <8p > 38 70 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EEFD9360D0, 16 bytes long.
Data: < p > 10 70 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EEFD936490, 16 bytes long.
Data: < 2 > D0 32 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EEFD9332D0, 40 bytes long.
Data: < d > 90 64 93 FD EE 01 00 00 10 0B 92 FD EE 01 00 00
{273} normal block at 0x000001EEFD936A80, 16 bytes long.
Data: < o > F0 6F 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EEFD936260, 16 bytes long.
Data: < o > C8 6F 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EEFD930D80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{270} normal block at 0x000001EEFD936A30, 16 bytes long.
Data: < o > A0 6F 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EEFD936FA0, 992 bytes long.
Data: <0j > 30 6A 93 FD EE 01 00 00 80 0D 93 FD EE 01 00 00
{105} normal block at 0x000001EEFD930DE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{104} normal block at 0x000001EEFD92A810, 16 bytes long.
Data: < 4 > 20 34 93 FD EE 01 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x000001EEFD933420, 40 bytes long.
Data: < > 10 A8 92 FD EE 01 00 00 E0 0D 93 FD EE 01 00 00
{82} normal block at 0x000001EEFD92A4A0, 16 bytes long.
Data: < E > 80 EA 45 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001EEFD92A180, 16 bytes long.
Data: <@ E > 40 E9 45 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001EEFD92ACC0, 16 bytes long.
Data: < WB > F8 57 42 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001EEFD92A400, 16 bytes long.
Data: < WB > D8 57 42 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001EEFD92AEA0, 16 bytes long.
Data: <P B > 50 04 42 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001EEFD92AE50, 16 bytes long.
Data: <0 B > 30 04 42 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001EEFD92B080, 16 bytes long.
Data: < B > E0 02 42 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001EEFD92A220, 16 bytes long.
Data: < B > 10 04 42 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001EEFD92ADB0, 16 bytes long.
Data: <p B > 70 04 42 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001EEFD92A770, 16 bytes long.
Data: < @ > 18 C0 40 8A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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