Task 38580740
| Name | JNK1_A21_A33_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND2145_0 |
| Workunit | 31545407 |
| Created | 11 Dec 2025, 19:53:42 UTC |
| Sent | 11 Dec 2025, 19:53:47 UTC |
| Report deadline | 16 Dec 2025, 19:53:47 UTC |
| Received | 19 Dec 2025, 10:08:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644626 |
| Run time | 2 hours 54 min 8 sec |
| CPU time | 2 hours 54 min 8 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 84,059.12 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 686.39 MB |
| Peak swap size | 13.14 GB |
| Peak disk usage | 3.71 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:55:08 (34504): wrapper (7.9.26016): starting
20:55:08 (34504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A33_0.pdb
QB_A21_A33_0.xml
QB_A21_A33_equil.pdb
QB_A21_A33.inpcrd
QB_A21_A33_input.yaml
QB_A21_A33_mdlambda.pdb
QB_A21_A33_min.pdb
QB_A21_A33_npt.pdb
QB_A21_A33_out_merged_nowater.pdb
QB_A21_A33.pdb
QB_A21_A33.prmtop
QB_A21_A33_sys.xml
QB_A21_A33_therm.pdb
run.bat
run.sh
20:55:10 (34504): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:55:10 (34504): 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\32\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\32\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) : {3835461} normal block at 0x000001B4F4DFD980, 8 bytes long.
Data: < > 00 00 D8 F4 B4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001B4F6C83000, 1080 bytes long.
Data: < n > CC 6E 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B4F4DF0C10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:17:07 (16008): wrapper (7.9.26016): starting
08:17:07 (16008): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\32\tmp" existiert bereits.
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
11:06:20 (16008): C:/Windows/system32/cmd.exe exited; CPU time 10448.625000
11:06:20 (16008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 152804663 bytes.
Dumping objects ->
{1895} normal block at 0x000001B60A1AF540, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1884} normal block at 0x000001B60A1AF4D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1873} normal block at 0x000001B60A1AF1C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1862} normal block at 0x000001B60A1AF8C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1851} normal block at 0x000001B60A1AF850, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1820} normal block at 0x000001B60A1A0210, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1809} normal block at 0x000001B60A19E700, 102 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) : {1806} normal block at 0x000001B60A1B5A10, 8 bytes long.
Data: < > 00 00 14 0A B6 01 00 00
{1031} normal block at 0x000001B60A1A0160, 102 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 0x000001B60A1B61E0, 8 bytes long.
Data: < g > 10 67 1B 0A B6 01 00 00
{297} normal block at 0x000001B60A1A1B40, 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 0x000001B60A1B5BF0, 16 bytes long.
Data: < f > 18 66 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B60A1B60F0, 16 bytes long.
Data: < e > F0 65 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B60A1B0FB0, 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 0x000001B60A1B59C0, 16 bytes long.
Data: < e > C8 65 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B60A1B5BA0, 16 bytes long.
Data: < e > A0 65 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B60A1B5B50, 16 bytes long.
Data: <xe > 78 65 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B60A1B6050, 16 bytes long.
Data: <Pe > 50 65 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B60A1AF460, 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 0x000001B60A1B55B0, 16 bytes long.
Data: < > 18 07 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B60A1B0EF0, 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 0x000001B60A1B5A60, 16 bytes long.
Data: < > F0 06 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B60A1B6140, 16 bytes long.
Data: < > C8 06 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B60A1B5470, 16 bytes long.
Data: < > A0 06 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B60A1B58D0, 16 bytes long.
Data: <x > 78 06 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B60A1B5F10, 16 bytes long.
Data: <P > 50 06 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B60A1B5880, 16 bytes long.
Data: <( > 28 06 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B60A1B1670, 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 0x000001B60A1B5560, 16 bytes long.
Data: < > 00 06 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B60A1B0600, 320 bytes long.
Data: <`U p > 60 55 1B 0A B6 01 00 00 70 16 1B 0A B6 01 00 00
{276} normal block at 0x000001B60A1B5830, 16 bytes long.
Data: <0e > 30 65 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B60A1B5420, 16 bytes long.
Data: < e > 08 65 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B60A1B14F0, 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 0x000001B60A1B56F0, 16 bytes long.
Data: < d > E0 64 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B60A1B0BF0, 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 0x000001B60A1B5C40, 16 bytes long.
Data: <(d > 28 64 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B60A1B5380, 16 bytes long.
Data: < d > 00 64 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B60A1B5970, 16 bytes long.
Data: < c > D8 63 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B60A1B5790, 16 bytes long.
Data: < c > B0 63 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B60A1B5AB0, 16 bytes long.
Data: < c > 88 63 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B60A1B56A0, 16 bytes long.
Data: <`c > 60 63 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B60A1B53D0, 16 bytes long.
Data: < > E0 F7 1A 0A B6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B60A1AF7E0, 40 bytes long.
Data: < S > D0 53 1B 0A B6 01 00 00 10 02 1A 0A B6 01 00 00
{262} normal block at 0x000001B60A1B5920, 16 bytes long.
Data: <@c > 40 63 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B60A1B6000, 16 bytes long.
Data: < c > 18 63 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B60A1B1370, 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 0x000001B60A1B5330, 16 bytes long.
Data: < b > F0 62 1B 0A B6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B60A1B62F0, 992 bytes long.
Data: <0S p > 30 53 1B 0A B6 01 00 00 70 13 1B 0A B6 01 00 00
{94} normal block at 0x000001B60A1B0E30, 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 0x000001B60A1AD6A0, 16 bytes long.
Data: < > F0 F3 1A 0A B6 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001B60A1AF3F0, 40 bytes long.
Data: < 0 > A0 D6 1A 0A B6 01 00 00 30 0E 1B 0A B6 01 00 00
{71} normal block at 0x000001B60A1ADA10, 16 bytes long.
Data: < |[ > 80 EA 7C 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B60A1ADC90, 16 bytes long.
Data: <@ |[ > 40 E9 7C 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B60A1ADBF0, 16 bytes long.
Data: < Wy[ > F8 57 79 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B60A1AD5B0, 16 bytes long.
Data: < Wy[ > D8 57 79 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B60A1AD470, 16 bytes long.
Data: <P y[ > 50 04 79 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B60A1AD4C0, 16 bytes long.
Data: <0 y[ > 30 04 79 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B60A1AD560, 16 bytes long.
Data: < y[ > E0 02 79 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B60A1AD790, 16 bytes long.
Data: < y[ > 10 04 79 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B60A1ACF70, 16 bytes long.
Data: <p y[ > 70 04 79 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B60A1ACFC0, 16 bytes long.
Data: < w[ > 18 C0 77 5B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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