Task 38620344
| Name | JNK1_A13_A06_r0_3-QUICO_ATM_OpenFF_JNK1-0-6-RND9798_1 |
| Workunit | 31560063 |
| Created | 19 Apr 2026, 7:54:28 UTC |
| Sent | 19 Apr 2026, 7:54:34 UTC |
| Report deadline | 24 Apr 2026, 7:54:34 UTC |
| Received | 20 Apr 2026, 8:57:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609605 |
| Run time | 9 hours 7 min 22 sec |
| CPU time | 9 hours 3 min 26 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 8,683.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 718.91 MB |
| Peak swap size | 5.40 GB |
| Peak disk usage | 4.21 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:48:18 (9512): wrapper (7.9.26016): starting
15:48:18 (9512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A06_0.pdb
QB_A13_A06_0.xml
QB_A13_A06.inpcrd
QB_A13_A06_input.yaml
QB_A13_A06.pdb
QB_A13_A06.prmtop
QB_A13_A06_sys.xml
run.bat
run.sh
15:48:19 (9512): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:48:19 (9512): 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 'D:\BOINC\slots\0\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 'D:\BOINC\slots\0\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.
16:50:53 (1348): wrapper (7.9.26016): starting
16:50:53 (1348): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
01:54:41 (1348): C:/Windows/system32/cmd.exe exited; CPU time 32606.578125
01:54:41 (1348): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 540996112 bytes.
Dumping objects ->
{3850204} normal block at 0x000001EDC9E05870, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3850193} normal block at 0x000001EDCBA32870, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3850182} normal block at 0x000001EDCBA31F70, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3850171} normal block at 0x000001EDCBA32DB0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3850160} normal block at 0x000001EDCBA32BD0, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3850129} normal block at 0x000001EDC9E05800, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3850116} normal block at 0x000001EDC9DFE440, 8 bytes long.
Data: < ØÉí > 00 00 D8 C9 ED 01 00 00
{3848646} normal block at 0x000001EDC9DFDD60, 8 bytes long.
Data: <`ëíÉí > 60 EB ED C9 ED 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001EDC9DF13A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001EDC9DF2550, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001EDC9E06310, 16 bytes long.
Data: <HqàÉí > 48 71 E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001EDC9E06A40, 16 bytes long.
Data: < qàÉí > 20 71 E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EDC9E005E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001EDC9E069F0, 16 bytes long.
Data: <øpàÉí > F8 70 E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EDC9E060E0, 16 bytes long.
Data: <ÐpàÉí > D0 70 E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EDC9E06D60, 16 bytes long.
Data: <¨pàÉí > A8 70 E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EDC9E06CC0, 16 bytes long.
Data: < pàÉí > 80 70 E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EDC9E05640, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001EDC9E06C70, 16 bytes long.
Data: <H÷ÞÉí > 48 F7 DE C9 ED 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EDC9E008E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001EDC9E06590, 16 bytes long.
Data: < ÷ÞÉí > 20 F7 DE C9 ED 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EDC9E067C0, 16 bytes long.
Data: <øöÞÉí > F8 F6 DE C9 ED 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EDC9E06040, 16 bytes long.
Data: <ÐöÞÉí > D0 F6 DE C9 ED 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EDC9E05FA0, 16 bytes long.
Data: <¨öÞÉí > A8 F6 DE C9 ED 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EDC9E06720, 16 bytes long.
Data: < öÞÉí > 80 F6 DE C9 ED 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EDC9E066D0, 16 bytes long.
Data: <XöÞÉí > 58 F6 DE C9 ED 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EDC9E00340, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001EDC9E06C20, 16 bytes long.
Data: <0öÞÉí > 30 F6 DE C9 ED 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EDC9DEF630, 320 bytes long.
Data: < làÉí @ àÉí > 20 6C E0 C9 ED 01 00 00 40 03 E0 C9 ED 01 00 00
{277} normal block at 0x000001EDC9E069A0, 16 bytes long.
Data: <`pàÉí > 60 70 E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EDC9E05F50, 16 bytes long.
Data: <8pàÉí > 38 70 E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EDC9DFFDA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001EDC9E06950, 16 bytes long.
Data: < pàÉí > 10 70 E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EDC9E00820, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001EDC9E06B80, 16 bytes long.
Data: <XoàÉí > 58 6F E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EDC9E05F00, 16 bytes long.
Data: <0oàÉí > 30 6F E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EDC9E06900, 16 bytes long.
Data: < oàÉí > 08 6F E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EDC9E06770, 16 bytes long.
Data: <ànàÉí > E0 6E E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EDC9E06680, 16 bytes long.
Data: <¸nàÉí > B8 6E E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EDC9E068B0, 16 bytes long.
Data: < nàÉí > 90 6E E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EDC9E063B0, 16 bytes long.
Data: <°VàÉí > B0 56 E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EDC9E056B0, 40 bytes long.
Data: <°càÉí XàÉí > B0 63 E0 C9 ED 01 00 00 00 58 E0 C9 ED 01 00 00
{263} normal block at 0x000001EDC9E06810, 16 bytes long.
Data: <pnàÉí > 70 6E E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EDC9E06180, 16 bytes long.
Data: <HnàÉí > 48 6E E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EDC9E00700, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001EDC9E065E0, 16 bytes long.
Data: < nàÉí > 20 6E E0 C9 ED 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EDC9E06E20, 992 bytes long.
Data: <àeàÉí àÉí > E0 65 E0 C9 ED 01 00 00 00 07 E0 C9 ED 01 00 00
{95} normal block at 0x000001EDC9E00760, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001EDC9DFDB30, 16 bytes long.
Data: < ᐡ > 90 08 DF C9 ED 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001EDC9DF0890, 40 bytes long.
Data: <0ÛßÉí ` àÉí > 30 DB DF C9 ED 01 00 00 60 07 E0 C9 ED 01 00 00
{72} normal block at 0x000001EDC9DFD900, 16 bytes long.
Data: < ê wö > 80 EA 12 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001EDC9DFD8B0, 16 bytes long.
Data: <@é wö > 40 E9 12 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EDC9DFDF90, 16 bytes long.
Data: <øW wö > F8 57 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EDC9DFDEF0, 16 bytes long.
Data: <ØW wö > D8 57 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EDC9DFDFE0, 16 bytes long.
Data: <P wö > 50 04 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EDC9DFE5D0, 16 bytes long.
Data: <0 wö > 30 04 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EDC9DFE2B0, 16 bytes long.
Data: <à wö > E0 02 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EDC9DFD860, 16 bytes long.
Data: < wö > 10 04 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EDC9DFDAE0, 16 bytes long.
Data: <p wö > 70 04 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EDC9DFE260, 16 bytes long.
Data: < À wö > 18 C0 0D 77 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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