Task 38584805

Name JNK1_A19_A34_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND3748_1
Workunit 31546644
Created 18 Dec 2025, 1:45:23 UTC
Sent 18 Dec 2025, 1:45:28 UTC
Report deadline 23 Dec 2025, 1:45:28 UTC
Received 19 Dec 2025, 2:03:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646677
Run time 9 hours 21 min 2 sec
CPU time 9 hours 21 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,847.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.54 MB
Peak swap size 13.03 GB
Peak disk usage 3.59 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:52:11 (23464): wrapper (7.9.26016): starting
17:52:11 (23464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A34_0.pdb
QB_A19_A34_0.xml
QB_A19_A34_equil.pdb
QB_A19_A34.inpcrd
QB_A19_A34_input.yaml
QB_A19_A34_mdlambda.pdb
QB_A19_A34_min.pdb
QB_A19_A34_npt.pdb
QB_A19_A34_out_merged_nowater.pdb
QB_A19_A34.pdb
QB_A19_A34.prmtop
QB_A19_A34_sys.xml
QB_A19_A34_therm.pdb
run.bat
run.sh
17:52:13 (23464): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:52:13 (23464): 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\10\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\10\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
03:03:38 (23464): C:/Windows/system32/cmd.exe exited; CPU time 33662.656250
03:03:38 (23464): 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: 437841125 bytes.
Dumping objects ->
{3835379} normal block at 0x00000244086D0A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835368} normal block at 0x00000244086D0AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835357} normal block at 0x00000244086D1170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835346} normal block at 0x00000244086D1640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835335} normal block at 0x00000244086D0BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835304} normal block at 0x000002440877CFD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x00000244087DDBF0, 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) : {3835290} normal block at 0x0000024406B85C40, 8 bytes long.
 Data: <  &#176; D   > 00 00 B0 06 44 02 00 00 
{3834611} normal block at 0x00000244087DE640, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000024406B85B00, 8 bytes long.
 Data: <Pap D   > 50 61 70 08 44 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000024406B91F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024406B7B1D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000024406B93290, 16 bytes long.
 Data: <x@&#185; D           > 78 40 B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024406B931F0, 16 bytes long.
 Data: <P@&#185; D           > 50 40 B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024406B8BE20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000024406B93920, 16 bytes long.
 Data: <(@&#185; D           > 28 40 B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024406B931A0, 16 bytes long.
 Data: < @&#185; D           > 00 40 B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024406B92D90, 16 bytes long.
 Data: <&#216;?&#185; D           > D8 3F B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024406B93100, 16 bytes long.
 Data: <&#176;?&#185; D           > B0 3F B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024406B8A860, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000024406B93150, 16 bytes long.
 Data: <&#216;Q&#183; D           > D8 51 B7 06 44 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024406B8C660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000024406B936F0, 16 bytes long.
 Data: <&#176;Q&#183; D           > B0 51 B7 06 44 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024406B93CE0, 16 bytes long.
 Data: < Q&#183; D           > 88 51 B7 06 44 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024406B930B0, 16 bytes long.
 Data: <`Q&#183; D           > 60 51 B7 06 44 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024406B93970, 16 bytes long.
 Data: <8Q&#183; D           > 38 51 B7 06 44 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024406B92F70, 16 bytes long.
 Data: < Q&#183; D           > 10 51 B7 06 44 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024406B93C40, 16 bytes long.
 Data: <&#232;P&#183; D           > E8 50 B7 06 44 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024406B8C7E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000024406B936A0, 16 bytes long.
 Data: <&#192;P&#183; D           > C0 50 B7 06 44 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024406B750C0, 320 bytes long.
 Data: <&#160;6&#185; D   &#224;&#199;&#184; D   > A0 36 B9 06 44 02 00 00 E0 C7 B8 06 44 02 00 00 
{273} normal block at 0x0000024406B92E30, 16 bytes long.
 Data: < ?&#185; D           > 90 3F B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024406B92DE0, 16 bytes long.
 Data: <h?&#185; D           > 68 3F B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024406B8CA20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000024406B92FC0, 16 bytes long.
 Data: <@?&#185; D           > 40 3F B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024406B8CBA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000024406B93600, 16 bytes long.
 Data: < >&#185; D           > 88 3E B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024406B93BF0, 16 bytes long.
 Data: <`>&#185; D           > 60 3E B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024406B93420, 16 bytes long.
 Data: <8>&#185; D           > 38 3E B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024406B935B0, 16 bytes long.
 Data: < >&#185; D           > 10 3E B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024406B93880, 16 bytes long.
 Data: <&#232;=&#185; D           > E8 3D B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024406B93830, 16 bytes long.
 Data: <&#192;=&#185; D           > C0 3D B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024406B92E80, 16 bytes long.
 Data: <&#240;&#167;&#184; D           > F0 A7 B8 06 44 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024406B8A7F0, 40 bytes long.
 Data: < .&#185; D   &#208;&#207;w D   > 80 2E B9 06 44 02 00 00 D0 CF 77 08 44 02 00 00 
{259} normal block at 0x0000024406B93060, 16 bytes long.
 Data: <&#160;=&#185; D           > A0 3D B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024406B93010, 16 bytes long.
 Data: <x=&#185; D           > 78 3D B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024406B8BFA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000024406B938D0, 16 bytes long.
 Data: <P=&#185; D           > 50 3D B9 06 44 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024406B93D50, 992 bytes long.
 Data: <&#208;8&#185; D   &#160;&#191;&#184; D   > D0 38 B9 06 44 02 00 00 A0 BF B8 06 44 02 00 00 
{91} normal block at 0x0000024406B8C600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000024406B85650, 16 bytes long.
 Data: < &#167;&#184; D           > 80 A7 B8 06 44 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000024406B8A780, 40 bytes long.
 Data: <PV&#184; D    &#198;&#184; D   > 50 56 B8 06 44 02 00 00 00 C6 B8 06 44 02 00 00 
{68} normal block at 0x0000024406B85B50, 16 bytes long.
 Data: < &#234;~&#253;&#246;           > 80 EA 7E FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024406B86320, 16 bytes long.
 Data: <@&#233;~&#253;&#246;           > 40 E9 7E FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024406B85830, 16 bytes long.
 Data: <&#248;W{&#253;&#246;           > F8 57 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024406B85D80, 16 bytes long.
 Data: <&#216;W{&#253;&#246;           > D8 57 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024406B86230, 16 bytes long.
 Data: <P {&#253;&#246;           > 50 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024406B85560, 16 bytes long.
 Data: <0 {&#253;&#246;           > 30 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024406B85AB0, 16 bytes long.
 Data: <&#224; {&#253;&#246;           > E0 02 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024406B85880, 16 bytes long.
 Data: <  {&#253;&#246;           > 10 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024406B858D0, 16 bytes long.
 Data: <p {&#253;&#246;           > 70 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024406B85EC0, 16 bytes long.
 Data: < &#192;y&#253;&#246;           > 18 C0 79 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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