Task 38603432
| Name | PTP1B_A12_A20_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND9371_5 |
| Workunit | 31553590 |
| Created | 10 Apr 2026, 18:26:34 UTC |
| Sent | 10 Apr 2026, 18:26:44 UTC |
| Report deadline | 15 Apr 2026, 18:26:44 UTC |
| Received | 11 Apr 2026, 0:46:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650188 |
| Run time | 4 hours 1 min 9 sec |
| CPU time | 3 hours 33 min 8 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,417.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 610.63 MB |
| Peak swap size | 4.49 GB |
| Peak disk usage | 2.98 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:27:33 (13952): wrapper (7.9.26016): starting
14:27:33 (13952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A20_0.pdb
QB_A12_A20_0.xml
QB_A12_A20.inpcrd
QB_A12_A20_input.yaml
QB_A12_A20.pdb
QB_A12_A20.prmtop
QB_A12_A20_sys.xml
run.bat
run.sh
14:27:34 (13952): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:27:34 (13952): 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\4\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\4\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) : {3835163} normal block at 0x000001CA2289FA20, 8 bytes long.
Data: < " > 00 00 DF 22 CA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001CA244B4AC0, 1080 bytes long.
Data: <H < > 48 86 00 00 CD CD CD CD 3C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CA22896AC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:40:44 (26812): wrapper (7.9.26016): starting
18:40:44 (26812): 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\4\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
20:45:44 (26812): C:/Windows/system32/cmd.exe exited; CPU time 6499.765625
20:45:44 (26812): 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: 144410744 bytes.
Dumping objects ->
{1596} normal block at 0x000002E697BE50E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1585} normal block at 0x000002E697BE4BA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x000002E697BE5070, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1563} normal block at 0x000002E697BE5150, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1552} normal block at 0x000002E697BE4C80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1521} normal block at 0x000002E697BE4950, 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) : {1508} normal block at 0x000002E697BE5DE0, 8 bytes long.
Data: < > 00 00 EC 97 E6 02 00 00
{308} normal block at 0x000002E697BE57F0, 8 bytes long.
Data: < i > 20 69 BE 97 E6 02 00 00
{299} normal block at 0x000002E697BCFAC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000002E697BE5D90, 16 bytes long.
Data: <(h > 28 68 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002E697BE5F20, 16 bytes long.
Data: < h > 00 68 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002E697BE08A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000002E697BE57A0, 16 bytes long.
Data: < g > D8 67 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002E697BE6290, 16 bytes long.
Data: < g > B0 67 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002E697BE5CF0, 16 bytes long.
Data: < g > 88 67 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002E697BE5750, 16 bytes long.
Data: <`g > 60 67 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002E697BE4B30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000002E697BE5980, 16 bytes long.
Data: < H > E8 48 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002E697BE05A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000002E697BE60B0, 16 bytes long.
Data: < H > C0 48 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002E697BE5D40, 16 bytes long.
Data: < H > 98 48 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002E697BE6060, 16 bytes long.
Data: <pH > 70 48 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002E697BE5700, 16 bytes long.
Data: <HH > 48 48 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002E697BE6010, 16 bytes long.
Data: < H > 20 48 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002E697BE5660, 16 bytes long.
Data: < G > F8 47 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002E697BE0A80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000002E697BE5610, 16 bytes long.
Data: < G > D0 47 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002E697BE47D0, 320 bytes long.
Data: < V > 10 56 BE 97 E6 02 00 00 80 0A BE 97 E6 02 00 00
{278} normal block at 0x000002E697BE5930, 16 bytes long.
Data: <@g > 40 67 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002E697BE56B0, 16 bytes long.
Data: < g > 18 67 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002E697BE0C60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000002E697BE5CA0, 16 bytes long.
Data: < f > F0 66 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002E697BE1260, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000002E697BE6240, 16 bytes long.
Data: <8f > 38 66 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002E697BE5C50, 16 bytes long.
Data: < f > 10 66 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002E697BE5FC0, 16 bytes long.
Data: < e > E8 65 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002E697BE5E30, 16 bytes long.
Data: < e > C0 65 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002E697BE5C00, 16 bytes long.
Data: < e > 98 65 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002E697BE61A0, 16 bytes long.
Data: <pe > 70 65 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002E697BE55C0, 16 bytes long.
Data: <@N > 40 4E BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002E697BE4E40, 40 bytes long.
Data: < U PI > C0 55 BE 97 E6 02 00 00 50 49 BE 97 E6 02 00 00
{264} normal block at 0x000002E697BE58E0, 16 bytes long.
Data: <Pe > 50 65 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002E697BE5A70, 16 bytes long.
Data: <(e > 28 65 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002E697BE0D20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000002E697BE5BB0, 16 bytes long.
Data: < e > 00 65 BE 97 E6 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002E697BE6500, 992 bytes long.
Data: < [ > B0 5B BE 97 E6 02 00 00 20 0D BE 97 E6 02 00 00
{96} normal block at 0x000002E697BE0900, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000002E697BDFC40, 16 bytes long.
Data: < > 90 CA BC 97 E6 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002E697BCCA90, 40 bytes long.
Data: <@ > 40 FC BD 97 E6 02 00 00 00 09 BE 97 E6 02 00 00
{73} normal block at 0x000002E697BDFC90, 16 bytes long.
Data: < > 80 EA ED DF F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002E697BE00A0, 16 bytes long.
Data: <@ > 40 E9 ED DF F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002E697BDFE20, 16 bytes long.
Data: < W > F8 57 EA DF F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002E697BDFD30, 16 bytes long.
Data: < W > D8 57 EA DF F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002E697BE03C0, 16 bytes long.
Data: <P > 50 04 EA DF F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002E697BDF790, 16 bytes long.
Data: <0 > 30 04 EA DF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002E697BE0230, 16 bytes long.
Data: < > E0 02 EA DF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002E697BDF7E0, 16 bytes long.
Data: < > 10 04 EA DF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002E697BDFFB0, 16 bytes long.
Data: <p > 70 04 EA DF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002E697BDF600, 16 bytes long.
Data: < > 18 C0 E8 DF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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