Task 38583142
| Name | JNK1_A10_A05_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND2254_0 |
| Workunit | 31547327 |
| Created | 13 Dec 2025, 20:16:15 UTC |
| Sent | 13 Dec 2025, 20:16:17 UTC |
| Report deadline | 18 Dec 2025, 20:16:17 UTC |
| Received | 14 Dec 2025, 3:28:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 585156 |
| Run time | 6 hours 54 min 23 sec |
| CPU time | 6 hours 54 min 8 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 43,947.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 710.03 MB |
| Peak swap size | 6.98 GB |
| Peak disk usage | 3.57 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:26:17 (13476): wrapper (7.9.26016): starting
21:26:17 (13476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A05_0.pdb
QB_A10_A05_0.xml
QB_A10_A05_equil.pdb
QB_A10_A05.inpcrd
QB_A10_A05_input.yaml
QB_A10_A05_mdlambda.pdb
QB_A10_A05_min.pdb
QB_A10_A05_npt.pdb
QB_A10_A05_out_merged_nowater.pdb
QB_A10_A05.pdb
QB_A10_A05.prmtop
QB_A10_A05_sys.xml
QB_A10_A05_therm.pdb
run.bat
run.sh
21:26:19 (13476): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:26:19 (13476): 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\2\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\2\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.
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
04:19:42 (13476): C:/Windows/system32/cmd.exe exited; CPU time 24848.359375
04:19:42 (13476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 511624782 bytes.
Dumping objects ->
{3835239} normal block at 0x00000250A1598A30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x00000250A15989C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835217} normal block at 0x00000250A1598B80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835206} normal block at 0x00000250A1598E90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835195} normal block at 0x000002509F96D9C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835164} normal block at 0x00000250A160E840, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835153} normal block at 0x00000250A15906B0, 85 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) : {3835150} normal block at 0x000002509F966F30, 8 bytes long.
Data: < ‘ŸP > 00 00 91 9F 50 02 00 00
{3834544} normal block at 0x00000250A1590610, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000002509F966E90, 8 bytes long.
Data: <°zY¡P > B0 7A 59 A1 50 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002509F973FC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002509F956110, 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 0x000002509F975BE0, 16 bytes long.
Data: <¸`—ŸP > B8 60 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002509F975690, 16 bytes long.
Data: < `—ŸP > 90 60 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002509F96BF60, 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 0x000002509F975640, 16 bytes long.
Data: <h`—ŸP > 68 60 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002509F975C30, 16 bytes long.
Data: <@`—ŸP > 40 60 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002509F975820, 16 bytes long.
Data: < `—ŸP > 18 60 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002509F9759B0, 16 bytes long.
Data: <ð_—ŸP > F0 5F 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002509F96D720, 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 0x000002509F975280, 16 bytes long.
Data: <¨`•ŸP > A8 60 95 9F 50 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002509F96BD80, 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 0x000002509F975140, 16 bytes long.
Data: < `•ŸP > 80 60 95 9F 50 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002509F974F60, 16 bytes long.
Data: <X`•ŸP > 58 60 95 9F 50 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002509F974E70, 16 bytes long.
Data: <0`•ŸP > 30 60 95 9F 50 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002509F975230, 16 bytes long.
Data: < `•ŸP > 08 60 95 9F 50 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002509F9754B0, 16 bytes long.
Data: <à_•ŸP > E0 5F 95 9F 50 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002509F975460, 16 bytes long.
Data: <¸_•ŸP > B8 5F 95 9F 50 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002509F96C2C0, 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 0x000002509F9755F0, 16 bytes long.
Data: < _•ŸP > 90 5F 95 9F 50 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002509F955F90, 320 bytes long.
Data: <ðU—ŸP À–ŸP > F0 55 97 9F 50 02 00 00 C0 C2 96 9F 50 02 00 00
{276} normal block at 0x000002509F975910, 16 bytes long.
Data: <Ð_—ŸP > D0 5F 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002509F9750F0, 16 bytes long.
Data: <¨_—ŸP > A8 5F 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002509F96BD20, 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 0x000002509F9756E0, 16 bytes long.
Data: < _—ŸP > 80 5F 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002509F96BC60, 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 0x000002509F974E20, 16 bytes long.
Data: <È^—ŸP > C8 5E 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002509F975780, 16 bytes long.
Data: < ^—ŸP > A0 5E 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002509F975B90, 16 bytes long.
Data: <x^—ŸP > 78 5E 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002509F9750A0, 16 bytes long.
Data: <P^—ŸP > 50 5E 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002509F9751E0, 16 bytes long.
Data: <(^—ŸP > 28 5E 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002509F974DD0, 16 bytes long.
Data: < ^—ŸP > 00 5E 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002509F975730, 16 bytes long.
Data: < Þ–ŸP > 20 DE 96 9F 50 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002509F96DE20, 40 bytes long.
Data: <0W—ŸP @è`¡P > 30 57 97 9F 50 02 00 00 40 E8 60 A1 50 02 00 00
{262} normal block at 0x000002509F975B40, 16 bytes long.
Data: <à]—ŸP > E0 5D 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002509F975AF0, 16 bytes long.
Data: <¸]—ŸP > B8 5D 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002509F96C140, 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 0x000002509F9758C0, 16 bytes long.
Data: < ]—ŸP > 90 5D 97 9F 50 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002509F975D90, 992 bytes long.
Data: <ÀX—ŸP @Á–ŸP > C0 58 97 9F 50 02 00 00 40 C1 96 9F 50 02 00 00
{94} normal block at 0x000002509F96C320, 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 0x000002509F967200, 16 bytes long.
Data: <0Ú–ŸP > 30 DA 96 9F 50 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002509F96DA30, 40 bytes long.
Data: < r–ŸP ÖŸP > 00 72 96 9F 50 02 00 00 20 C3 96 9F 50 02 00 00
{71} normal block at 0x000002509F966DF0, 16 bytes long.
Data: < 꾧ö > 80 EA BE A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002509F9671B0, 16 bytes long.
Data: <@龧ö > 40 E9 BE A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002509F966DA0, 16 bytes long.
Data: <øW»§ö > F8 57 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002509F967570, 16 bytes long.
Data: <ØW»§ö > D8 57 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002509F966CB0, 16 bytes long.
Data: <P »§ö > 50 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002509F966E40, 16 bytes long.
Data: <0 »§ö > 30 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002509F967700, 16 bytes long.
Data: <à »§ö > E0 02 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002509F967250, 16 bytes long.
Data: < »§ö > 10 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002509F9672A0, 16 bytes long.
Data: <p »§ö > 70 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002509F9673E0, 16 bytes long.
Data: < À¹§ö > 18 C0 B9 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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