Task 38584870

Name JNK1_A09_A37_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND8337_0
Workunit 31548360
Created 18 Dec 2025, 4:36:46 UTC
Sent 18 Dec 2025, 4:36:50 UTC
Report deadline 23 Dec 2025, 4:36:50 UTC
Received 18 Dec 2025, 9:22:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627976
Run time 4 hours 42 min 17 sec
CPU time 4 hours 42 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,319.88 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.02 MB
Peak swap size 12.91 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:43:45 (13368): wrapper (7.9.26016): starting
21:43:45 (13368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37_out_merged_nowater.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
21:43:47 (13368): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:43:47 (13368): 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.
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
02:19:25 (13368): C:/Windows/system32/cmd.exe exited; CPU time 16937.859375
02:19:25 (13368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 275704111 bytes.
Dumping objects ->
{3835313} normal block at 0x000002306A504950, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835302} normal block at 0x000002306C336390, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835291} normal block at 0x000002306C3361B0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835280} normal block at 0x000002306C3360F0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835269} normal block at 0x000002306C336210, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835238} normal block at 0x000002306A504C60, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835227} normal block at 0x000002306A55A3F0, 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) : {3835224} normal block at 0x000002306A4FD5E0, 8 bytes long.
 Data: <  Lj0   > 00 00 4C 6A 30 02 00 00 
{3834576} normal block at 0x000002306A55B290, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002306A4FDB30, 8 bytes long.
 Data: <&#224;&#212;Nj0   > E0 D4 4E 6A 30 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002306A4F0EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002306A4F1720, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002306A506020, 16 bytes long.
 Data: <XdPj0           > 58 64 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002306A505BC0, 16 bytes long.
 Data: <0dPj0           > 30 64 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002306A500B80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002306A505DF0, 16 bytes long.
 Data: < dPj0           > 08 64 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002306A505620, 16 bytes long.
 Data: <&#224;cPj0           > E0 63 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002306A505F30, 16 bytes long.
 Data: <&#184;cPj0           > B8 63 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002306A505DA0, 16 bytes long.
 Data: < cPj0           > 90 63 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002306A5046B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002306A505350, 16 bytes long.
 Data: <&#216;&#239;Nj0           > D8 EF 4E 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002306A500880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002306A505490, 16 bytes long.
 Data: <&#176;&#239;Nj0           > B0 EF 4E 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002306A505AD0, 16 bytes long.
 Data: < &#239;Nj0           > 88 EF 4E 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002306A505710, 16 bytes long.
 Data: <`&#239;Nj0           > 60 EF 4E 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002306A5055D0, 16 bytes long.
 Data: <8&#239;Nj0           > 38 EF 4E 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002306A505A30, 16 bytes long.
 Data: < &#239;Nj0           > 10 EF 4E 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002306A505FD0, 16 bytes long.
 Data: <&#232;&#238;Nj0           > E8 EE 4E 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002306A5006A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002306A505CB0, 16 bytes long.
 Data: <&#192;&#238;Nj0           > C0 EE 4E 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002306A4EEEC0, 320 bytes long.
 Data: <&#176;\Pj0   &#160; Pj0   > B0 5C 50 6A 30 02 00 00 A0 06 50 6A 30 02 00 00 
{275} normal block at 0x000002306A505440, 16 bytes long.
 Data: <pcPj0           > 70 63 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002306A505EE0, 16 bytes long.
 Data: <HcPj0           > 48 63 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002306A501480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002306A505580, 16 bytes long.
 Data: < cPj0           > 20 63 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002306A500FA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002306A505C60, 16 bytes long.
 Data: <hbPj0           > 68 62 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002306A505D50, 16 bytes long.
 Data: <@bPj0           > 40 62 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002306A505210, 16 bytes long.
 Data: < bPj0           > 18 62 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002306A505B70, 16 bytes long.
 Data: <&#240;aPj0           > F0 61 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002306A505D00, 16 bytes long.
 Data: <&#200;aPj0           > C8 61 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002306A505A80, 16 bytes long.
 Data: <&#160;aPj0           > A0 61 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002306A505E40, 16 bytes long.
 Data: <&#240;KPj0           > F0 4B 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002306A504BF0, 40 bytes long.
 Data: <@^Pj0   `LPj0   > 40 5E 50 6A 30 02 00 00 60 4C 50 6A 30 02 00 00 
{261} normal block at 0x000002306A505940, 16 bytes long.
 Data: < aPj0           > 80 61 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002306A5059E0, 16 bytes long.
 Data: <XaPj0           > 58 61 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002306A500640, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002306A5058F0, 16 bytes long.
 Data: <0aPj0           > 30 61 50 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002306A506130, 992 bytes long.
 Data: <&#240;XPj0   @ Pj0   > F0 58 50 6A 30 02 00 00 40 06 50 6A 30 02 00 00 
{93} normal block at 0x000002306A500A00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002306A4FD220, 16 bytes long.
 Data: <`&#190;Nj0           > 60 BE 4E 6A 30 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002306A4EBE60, 40 bytes long.
 Data: < &#210;Oj0     Pj0   > 20 D2 4F 6A 30 02 00 00 00 0A 50 6A 30 02 00 00 
{70} normal block at 0x000002306A4FD360, 16 bytes long.
 Data: < &#234;K&#218;&#246;           > 80 EA 4B DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002306A4FD9F0, 16 bytes long.
 Data: <@&#233;K&#218;&#246;           > 40 E9 4B DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002306A4FD310, 16 bytes long.
 Data: <&#248;WH&#218;&#246;           > F8 57 48 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002306A4FDC20, 16 bytes long.
 Data: <&#216;WH&#218;&#246;           > D8 57 48 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002306A4FDA90, 16 bytes long.
 Data: <P H&#218;&#246;           > 50 04 48 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002306A4FD1D0, 16 bytes long.
 Data: <0 H&#218;&#246;           > 30 04 48 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002306A4FD0E0, 16 bytes long.
 Data: <&#224; H&#218;&#246;           > E0 02 48 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002306A4FD090, 16 bytes long.
 Data: <  H&#218;&#246;           > 10 04 48 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002306A4FD180, 16 bytes long.
 Data: <p H&#218;&#246;           > 70 04 48 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002306A4FDDB0, 16 bytes long.
 Data: < &#192;F&#218;&#246;           > 18 C0 46 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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