Task 38580842
| Name | JNK1_A19_A12_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND4114_0 |
| Workunit | 31545448 |
| Created | 12 Dec 2025, 0:49:07 UTC |
| Sent | 12 Dec 2025, 0:49:13 UTC |
| Report deadline | 17 Dec 2025, 0:49:13 UTC |
| Received | 12 Dec 2025, 11:10:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 645900 |
| Run time | 7 hours 55 min 30 sec |
| CPU time | 7 hours 55 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,861.49 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 676.97 MB |
| Peak swap size | 5.24 GB |
| Peak disk usage | 3.60 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:09:00 (9620): wrapper (7.9.26016): starting
20:09:00 (9620): 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
20:09:01 (9620): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:09:01 (9620): 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\1\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\1\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) : {3835154} normal block at 0x000002AB1D678F40, 8 bytes long.
Data: < / > 00 00 2F 1F AB 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000002AB1D75EB50, 1080 bytes long.
Data: < ; > A4 3B 00 00 CD CD CD CD CC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002AB1D682700, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:02:14 (10684): wrapper (7.9.26016): starting
02:02:14 (10684): 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\1\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
06:08:52 (10684): C:/Windows/system32/cmd.exe exited; CPU time 14329.734375
06:08:52 (10684): 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: 195049282 bytes.
Dumping objects ->
{1591} normal block at 0x0000016E95CFB240, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1580} normal block at 0x0000016E95CFB160, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1569} normal block at 0x0000016E95CFAF30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1558} normal block at 0x0000016E95CFB5C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1547} normal block at 0x0000016E95CFB390, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1516} normal block at 0x0000016E95CE6180, 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) : {1503} normal block at 0x0000016E95D01010, 8 bytes long.
Data: < e n > 00 00 65 97 6E 01 00 00
{302} normal block at 0x0000016E95D01B50, 8 bytes long.
Data: < 5 n > D0 35 D0 95 6E 01 00 00
{293} normal block at 0x0000016E95CE5A70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000016E95D016F0, 16 bytes long.
Data: < 4 n > D8 34 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000016E95D00DE0, 16 bytes long.
Data: < 4 n > B0 34 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000016E95CFCD80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000016E95D00FC0, 16 bytes long.
Data: < 4 n > 88 34 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000016E95D01C90, 16 bytes long.
Data: <`4 n > 60 34 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000016E95D01BA0, 16 bytes long.
Data: <84 n > 38 34 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000016E95D01B00, 16 bytes long.
Data: < 4 n > 10 34 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000016E95CFB0F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000016E95D00ED0, 16 bytes long.
Data: < Z n > 08 5A CE 95 6E 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000016E95CFD080, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000016E95D01970, 16 bytes long.
Data: < Y n > E0 59 CE 95 6E 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000016E95D01C40, 16 bytes long.
Data: < Y n > B8 59 CE 95 6E 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000016E95D01470, 16 bytes long.
Data: < Y n > 90 59 CE 95 6E 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000016E95D01380, 16 bytes long.
Data: <hY n > 68 59 CE 95 6E 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000016E95D01790, 16 bytes long.
Data: <@Y n > 40 59 CE 95 6E 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016E95D01920, 16 bytes long.
Data: < Y n > 18 59 CE 95 6E 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000016E95CFC900, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000016E95D01AB0, 16 bytes long.
Data: < X n > F0 58 CE 95 6E 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000016E95CE58F0, 320 bytes long.
Data: < n n > B0 1A D0 95 6E 01 00 00 00 C9 CF 95 6E 01 00 00
{272} normal block at 0x0000016E95D01BF0, 16 bytes long.
Data: < 3 n > F0 33 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000016E95D01240, 16 bytes long.
Data: < 3 n > C8 33 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000016E95CFC960, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000016E95D01060, 16 bytes long.
Data: < 3 n > A0 33 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016E95CFC3C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000016E95D014C0, 16 bytes long.
Data: < 2 n > E8 32 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000016E95D016A0, 16 bytes long.
Data: < 2 n > C0 32 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000016E95D01A60, 16 bytes long.
Data: < 2 n > 98 32 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000016E95D00F70, 16 bytes long.
Data: <p2 n > 70 32 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000016E95D01A10, 16 bytes long.
Data: <H2 n > 48 32 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000016E95D01830, 16 bytes long.
Data: < 2 n > 20 32 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000016E95D01CE0, 16 bytes long.
Data: < n > 80 B0 CF 95 6E 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000016E95CFB080, 40 bytes long.
Data: < n a n > E0 1C D0 95 6E 01 00 00 80 61 CE 95 6E 01 00 00
{258} normal block at 0x0000016E95D01600, 16 bytes long.
Data: < 2 n > 00 32 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000016E95D015B0, 16 bytes long.
Data: < 1 n > D8 31 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000016E95CFD020, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000016E95D012E0, 16 bytes long.
Data: < 1 n > B0 31 D0 95 6E 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000016E95D031B0, 992 bytes long.
Data: < n n > E0 12 D0 95 6E 01 00 00 20 D0 CF 95 6E 01 00 00
{90} normal block at 0x0000016E95CFCAE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000016E95CF68F0, 16 bytes long.
Data: < n > 10 B0 CF 95 6E 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000016E95CFB010, 40 bytes long.
Data: < h n n > F0 68 CF 95 6E 01 00 00 E0 CA CF 95 6E 01 00 00
{67} normal block at 0x0000016E95CF6E90, 16 bytes long.
Data: < > 80 EA AE 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000016E95CF6490, 16 bytes long.
Data: <@ > 40 E9 AE 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000016E95CF68A0, 16 bytes long.
Data: < W > F8 57 AB 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000016E95CF67B0, 16 bytes long.
Data: < W > D8 57 AB 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000016E95CF6B20, 16 bytes long.
Data: <P > 50 04 AB 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000016E95CF6CB0, 16 bytes long.
Data: <0 > 30 04 AB 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000016E95CF6E40, 16 bytes long.
Data: < > E0 02 AB 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000016E95CF6940, 16 bytes long.
Data: < > 10 04 AB 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000016E95CF6DF0, 16 bytes long.
Data: <p > 70 04 AB 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000016E95CF6440, 16 bytes long.
Data: < > 18 C0 A9 86 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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