Task 38583965
| Name | JNK1_A19_A12_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND4817_0 |
| Workunit | 31547946 |
| Created | 15 Dec 2025, 0:36:47 UTC |
| Sent | 15 Dec 2025, 0:36:53 UTC |
| Report deadline | 20 Dec 2025, 0:36:53 UTC |
| Received | 17 Dec 2025, 21:47:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618393 |
| Run time | 10 hours 31 min 56 sec |
| CPU time | 10 hours 23 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 36,218.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 686.79 MB |
| Peak swap size | 13.03 GB |
| Peak disk usage | 3.66 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:40:28 (30404): wrapper (7.9.26016): starting
09:40:28 (30404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A12_0.pdb
QB_A19_A12_0.xml
QB_A19_A12_equil.pdb
QB_A19_A12.inpcrd
QB_A19_A12_input.yaml
QB_A19_A12_mdlambda.pdb
QB_A19_A12_min.pdb
QB_A19_A12_npt.pdb
QB_A19_A12_out_merged_nowater.pdb
QB_A19_A12.pdb
QB_A19_A12.prmtop
QB_A19_A12_sys.xml
QB_A19_A12_therm.pdb
run.bat
run.sh
09:40:31 (30404): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:40:31 (30404): 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\16\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\16\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.
13:56:52 (13136): wrapper (7.9.26016): starting
13:56:52 (13136): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\16\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
07:08:13 (15300): wrapper (7.9.26016): starting
07:08:13 (15300): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\16\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
09:44:19 (15300): C:/Windows/system32/cmd.exe exited; CPU time 9016.796875
09:44:19 (15300): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 177515077 bytes.
Dumping objects ->
{1645} normal block at 0x000001E719CF5140, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1634} normal block at 0x000001E719CF4AB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1623} normal block at 0x000001E719CF4CE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1612} normal block at 0x000001E719CF4F10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1601} normal block at 0x000001E719CF4E30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1570} normal block at 0x000001E719CE05B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1559} normal block at 0x000001E719CF5670, 140 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) : {1556} normal block at 0x000001E719CF6750, 8 bytes long.
Data: < > 00 00 CC 19 E7 01 00 00
{926} normal block at 0x000001E719CF5770, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x000001E719CF5F30, 8 bytes long.
Data: < n > 80 6E CF 19 E7 01 00 00
{299} normal block at 0x000001E719CE1B30, 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 0x000001E719CF5940, 16 bytes long.
Data: < m > 88 6D CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E719CF5D00, 16 bytes long.
Data: <`m > 60 6D CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E719CEFE50, 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 0x000001E719CF6110, 16 bytes long.
Data: <8m > 38 6D CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E719CF6020, 16 bytes long.
Data: < m > 10 6D CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E719CF6700, 16 bytes long.
Data: < l > E8 6C CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E719CF5990, 16 bytes long.
Data: < l > C0 6C CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E719CF50D0, 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 0x000001E719CF58F0, 16 bytes long.
Data: <H > 48 05 CE 19 E7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E719CF0330, 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 0x000001E719CF5FD0, 16 bytes long.
Data: < > 20 05 CE 19 E7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E719CF5E40, 16 bytes long.
Data: < > F8 04 CE 19 E7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E719CF5F80, 16 bytes long.
Data: < > D0 04 CE 19 E7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E719CF5EE0, 16 bytes long.
Data: < > A8 04 CE 19 E7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E719CF5DF0, 16 bytes long.
Data: < > 80 04 CE 19 E7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E719CF5CB0, 16 bytes long.
Data: <X > 58 04 CE 19 E7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E719CEF8B0, 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 0x000001E719CF66B0, 16 bytes long.
Data: <0 > 30 04 CE 19 E7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E719CE0430, 320 bytes long.
Data: < f > B0 66 CF 19 E7 01 00 00 B0 F8 CE 19 E7 01 00 00
{278} normal block at 0x000001E719CF5E90, 16 bytes long.
Data: < l > A0 6C CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E719CF6660, 16 bytes long.
Data: <xl > 78 6C CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E719CEFD30, 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 0x000001E719CF5D50, 16 bytes long.
Data: <Pl > 50 6C CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E719CEF910, 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 0x000001E719CF63E0, 16 bytes long.
Data: < k > 98 6B CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E719CF6200, 16 bytes long.
Data: <pk > 70 6B CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E719CF62A0, 16 bytes long.
Data: <Hk > 48 6B CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E719CF5DA0, 16 bytes long.
Data: < k > 20 6B CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E719CF61B0, 16 bytes long.
Data: < j > F8 6A CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E719CF6390, 16 bytes long.
Data: < j > D0 6A CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E719CF5C60, 16 bytes long.
Data: < Q > B0 51 CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E719CF51B0, 40 bytes long.
Data: <`\ > 60 5C CF 19 E7 01 00 00 B0 05 CE 19 E7 01 00 00
{264} normal block at 0x000001E719CF6840, 16 bytes long.
Data: < j > B0 6A CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E719CF6520, 16 bytes long.
Data: < j > 88 6A CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E719CEF9D0, 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 0x000001E719CF65C0, 16 bytes long.
Data: <`j > 60 6A CF 19 E7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E719CF6A60, 992 bytes long.
Data: < e > C0 65 CF 19 E7 01 00 00 D0 F9 CE 19 E7 01 00 00
{96} normal block at 0x000001E719CEFC70, 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 0x000001E719CED8E0, 16 bytes long.
Data: <0 > 30 01 CE 19 E7 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001E719CE0130, 40 bytes long.
Data: < p > E0 D8 CE 19 E7 01 00 00 70 FC CE 19 E7 01 00 00
{71} normal block at 0x000001E719CED480, 16 bytes long.
Data: < =t > 80 EA 3D 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E719CEDAC0, 16 bytes long.
Data: <@ =t > 40 E9 3D 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E719CEDD90, 16 bytes long.
Data: < W:t > F8 57 3A 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E719CEDE80, 16 bytes long.
Data: < W:t > D8 57 3A 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E719CED750, 16 bytes long.
Data: <P :t > 50 04 3A 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E719CEDE30, 16 bytes long.
Data: <0 :t > 30 04 3A 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E719CEE2E0, 16 bytes long.
Data: < :t > E0 02 3A 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E719CEDF20, 16 bytes long.
Data: < :t > 10 04 3A 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E719CED700, 16 bytes long.
Data: <p :t > 70 04 3A 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E719CED9D0, 16 bytes long.
Data: < 8t > 18 C0 38 74 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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