Task 38612011

Name JNK1_A14_A21_r0_4-QUICO_ATM_OpenFF_JNK1-0-6-RND2465_3
Workunit 31560145
Created 16 Apr 2026, 2:00:16 UTC
Sent 16 Apr 2026, 2:00:20 UTC
Report deadline 21 Apr 2026, 2:00:20 UTC
Received 16 Apr 2026, 8:02:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 3 hours 35 min 37 sec
CPU time 3 hours 35 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.32 MB
Peak swap size 6.92 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:31:09 (18476): wrapper (7.9.26016): starting
06:31:09 (18476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A21_0.pdb
QB_A14_A21_0.xml
QB_A14_A21.inpcrd
QB_A14_A21_input.yaml
QB_A14_A21.pdb
QB_A14_A21.prmtop
QB_A14_A21_sys.xml
run.bat
run.sh
06:31:10 (18476): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:31:10 (18476): 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\4\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\4\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
10:01:38 (18476): C:/Windows/system32/cmd.exe exited; CPU time 12937.062500
10:01:38 (18476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 254156357 bytes.
Dumping objects ->
{3835254} normal block at 0x0000026A16205CF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000026A16206310, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000026A16205890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835221} normal block at 0x0000026A16206770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000026A1474D970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835179} normal block at 0x0000026A1631CED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x0000026A162F4E20, 141 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) : {3835165} normal block at 0x0000026A14746AD0, 8 bytes long.
 Data: <  ! j   > 00 00 21 16 6A 02 00 00 
{3834551} normal block at 0x0000026A162F4D50, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000026A147470C0, 8 bytes long.
 Data: < L  j   > 20 4C 20 16 6A 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000026A14751A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026A1474D150, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000026A14752DC0, 16 bytes long.
 Data: <H@u j           > 48 40 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026A14752FF0, 16 bytes long.
 Data: < @u j           > 20 40 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026A1474C4F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000026A14753360, 16 bytes long.
 Data: <&#248;?u j           > F8 3F 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026A14753310, 16 bytes long.
 Data: <&#208;?u j           > D0 3F 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026A14752D70, 16 bytes long.
 Data: <&#168;?u j           > A8 3F 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026A14752D20, 16 bytes long.
 Data: < ?u j           > 80 3F 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026A1474D900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000026A14752CD0, 16 bytes long.
 Data: <X&#179;s j           > 58 B3 73 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026A1474C490, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000026A14752B40, 16 bytes long.
 Data: <0&#179;s j           > 30 B3 73 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026A14752FA0, 16 bytes long.
 Data: < &#179;s j           > 08 B3 73 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026A147532C0, 16 bytes long.
 Data: <&#224;&#178;s j           > E0 B2 73 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026A14752AA0, 16 bytes long.
 Data: <&#184;&#178;s j           > B8 B2 73 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026A147536D0, 16 bytes long.
 Data: < &#178;s j           > 90 B2 73 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026A14753860, 16 bytes long.
 Data: <h&#178;s j           > 68 B2 73 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026A1474BA10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000026A147531D0, 16 bytes long.
 Data: <@&#178;s j           > 40 B2 73 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026A1473B240, 320 bytes long.
 Data: <&#208;1u j    &#186;t j   > D0 31 75 14 6A 02 00 00 10 BA 74 14 6A 02 00 00 
{271} normal block at 0x0000026A14752F00, 16 bytes long.
 Data: <`?u j           > 60 3F 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026A14753630, 16 bytes long.
 Data: <8?u j           > 38 3F 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026A1474BF50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000026A14753270, 16 bytes long.
 Data: < ?u j           > 10 3F 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026A1474B950, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000026A147530E0, 16 bytes long.
 Data: <X>u j           > 58 3E 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026A14753180, 16 bytes long.
 Data: <0>u j           > 30 3E 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026A14753680, 16 bytes long.
 Data: < >u j           > 08 3E 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026A147533B0, 16 bytes long.
 Data: <&#224;=u j           > E0 3D 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026A14752C30, 16 bytes long.
 Data: <&#184;=u j           > B8 3D 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026A14752A00, 16 bytes long.
 Data: < =u j           > 90 3D 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026A14753770, 16 bytes long.
 Data: <&#240;&#220;t j           > F0 DC 74 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026A1474DCF0, 40 bytes long.
 Data: <p7u j   &#208;&#206;1 j   > 70 37 75 14 6A 02 00 00 D0 CE 31 16 6A 02 00 00 
{257} normal block at 0x0000026A147535E0, 16 bytes long.
 Data: <p=u j           > 70 3D 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026A147534A0, 16 bytes long.
 Data: <H=u j           > 48 3D 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026A1474B8F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000026A147529B0, 16 bytes long.
 Data: < =u j           > 20 3D 75 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026A14753D20, 992 bytes long.
 Data: <&#176;)u j   &#240;&#184;t j   > B0 29 75 14 6A 02 00 00 F0 B8 74 14 6A 02 00 00 
{89} normal block at 0x0000026A1474C070, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000026A14746D50, 16 bytes long.
 Data: <&#208;&#221;t j           > D0 DD 74 14 6A 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000026A1474DDD0, 40 bytes long.
 Data: <Pmt j   p&#192;t j   > 50 6D 74 14 6A 02 00 00 70 C0 74 14 6A 02 00 00 
{66} normal block at 0x0000026A14747430, 16 bytes long.
 Data: < &#234;6&#175;&#246;           > 80 EA 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026A14746DF0, 16 bytes long.
 Data: <@&#233;6&#175;&#246;           > 40 E9 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026A14746FD0, 16 bytes long.
 Data: <&#248;W3&#175;&#246;           > F8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026A14747250, 16 bytes long.
 Data: <&#216;W3&#175;&#246;           > D8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026A14747070, 16 bytes long.
 Data: <P 3&#175;&#246;           > 50 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026A14747660, 16 bytes long.
 Data: <0 3&#175;&#246;           > 30 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026A14746F30, 16 bytes long.
 Data: <&#224; 3&#175;&#246;           > E0 02 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026A14747160, 16 bytes long.
 Data: <  3&#175;&#246;           > 10 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026A147476B0, 16 bytes long.
 Data: <p 3&#175;&#246;           > 70 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026A14747110, 16 bytes long.
 Data: < &#192;1&#175;&#246;           > 18 C0 31 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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