Task 38612281

Name JNK1_A03_A11_r0_1-QUICO_ATM_OpenFF_JNK1-4-6-RND5390_1
Workunit 31564906
Created 16 Apr 2026, 5:12:29 UTC
Sent 16 Apr 2026, 5:12:39 UTC
Report deadline 21 Apr 2026, 5:12:39 UTC
Received 16 Apr 2026, 18:57:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613000
Run time 13 hours 28 min 8 sec
CPU time 11 hours 46 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,095.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 634.02 MB
Peak swap size 2.15 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:19:50 (20664): wrapper (7.9.26016): starting
12:19:50 (20664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A11_0.pdb
QB_A03_A11_0.xml
QB_A03_A11.inpcrd
QB_A03_A11_input.yaml
QB_A03_A11.pdb
QB_A03_A11.prmtop
QB_A03_A11_sys.xml
run.bat
run.sh
12:20:04 (20664): Library/usr/bin/tar.exe exited; CPU time 0.078125
12:20:04 (20664): 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\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 'C:\ProgramData\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
01:56:58 (20664): C:/Windows/system32/cmd.exe exited; CPU time 42367.828125
01:56:58 (20664): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 837355605 bytes.
Dumping objects ->
{3835216} normal block at 0x000001F32CCD7E90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001F32CCD79C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000001F32CCD72C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835183} normal block at 0x000001F32CCD7DB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001F32CCD74F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835141} normal block at 0x000001F32E889250, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835128} normal block at 0x000001F32CCA83C0, 8 bytes long.
 Data: <  Z.&#243;   > 00 00 5A 2E F3 01 00 00 
{3833963} normal block at 0x000001F32CCA85F0, 8 bytes long.
 Data: <&#192;&#159;&#201;,&#243;   > C0 9F C9 2C F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F32CCB16B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F32CC96A00, 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 0x000001F32CCB32D0, 16 bytes long.
 Data: <&#232;M&#203;,&#243;           > E8 4D CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F32CCB2E20, 16 bytes long.
 Data: <&#192;M&#203;,&#243;           > C0 4D CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F32CCA7CB0, 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 0x000001F32CCB3280, 16 bytes long.
 Data: < M&#203;,&#243;           > 98 4D CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F32CCB2DD0, 16 bytes long.
 Data: <pM&#203;,&#243;           > 70 4D CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F32CCB2BF0, 16 bytes long.
 Data: <HM&#203;,&#243;           > 48 4D CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F32CCB3370, 16 bytes long.
 Data: < M&#203;,&#243;           > 20 4D CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F32CCAD3B0, 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 0x000001F32CCB2BA0, 16 bytes long.
 Data: < i&#201;,&#243;           > 98 69 C9 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F32CCA7770, 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 0x000001F32CCB2B50, 16 bytes long.
 Data: <pi&#201;,&#243;           > 70 69 C9 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F32CCB31E0, 16 bytes long.
 Data: <Hi&#201;,&#243;           > 48 69 C9 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F32CCB2880, 16 bytes long.
 Data: < i&#201;,&#243;           > 20 69 C9 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F32CCB2D80, 16 bytes long.
 Data: <&#248;h&#201;,&#243;           > F8 68 C9 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F32CCB30A0, 16 bytes long.
 Data: <&#208;h&#201;,&#243;           > D0 68 C9 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F32CCB2AB0, 16 bytes long.
 Data: <&#168;h&#201;,&#243;           > A8 68 C9 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F32CCA7B90, 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 0x000001F32CCB3050, 16 bytes long.
 Data: < h&#201;,&#243;           > 80 68 C9 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F32CC96880, 320 bytes long.
 Data: <P0&#203;,&#243;    {&#202;,&#243;   > 50 30 CB 2C F3 01 00 00 90 7B CA 2C F3 01 00 00 
{277} normal block at 0x000001F32CCB2A60, 16 bytes long.
 Data: < M&#203;,&#243;           > 00 4D CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F32CCB2970, 16 bytes long.
 Data: <&#216;L&#203;,&#243;           > D8 4C CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F32CCA75F0, 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 0x000001F32CCB25B0, 16 bytes long.
 Data: <&#176;L&#203;,&#243;           > B0 4C CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F32CCA7AD0, 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 0x000001F32CCB2740, 16 bytes long.
 Data: <&#248;K&#203;,&#243;           > F8 4B CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F32CCB2600, 16 bytes long.
 Data: <&#208;K&#203;,&#243;           > D0 4B CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F32CCB2CE0, 16 bytes long.
 Data: <&#168;K&#203;,&#243;           > A8 4B CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F32CCB2830, 16 bytes long.
 Data: < K&#203;,&#243;           > 80 4B CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F32CCB3000, 16 bytes long.
 Data: <XK&#203;,&#243;           > 58 4B CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F32CCB2920, 16 bytes long.
 Data: <0K&#203;,&#243;           > 30 4B CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F32CCB28D0, 16 bytes long.
 Data: <&#160;&#215;&#202;,&#243;           > A0 D7 CA 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F32CCAD7A0, 40 bytes long.
 Data: <&#208;(&#203;,&#243;   P&#146; .&#243;   > D0 28 CB 2C F3 01 00 00 50 92 88 2E F3 01 00 00 
{263} normal block at 0x000001F32CCB2C40, 16 bytes long.
 Data: < K&#203;,&#243;           > 10 4B CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F32CCB3190, 16 bytes long.
 Data: <&#232;J&#203;,&#243;           > E8 4A CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F32CCA7A70, 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 0x000001F32CCB2FB0, 16 bytes long.
 Data: <&#192;J&#203;,&#243;           > C0 4A CB 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F32CCB4AC0, 992 bytes long.
 Data: <&#176;/&#203;,&#243;   pz&#202;,&#243;   > B0 2F CB 2C F3 01 00 00 70 7A CA 2C F3 01 00 00 
{95} normal block at 0x000001F32CCA7530, 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 0x000001F32CCA8280, 16 bytes long.
 Data: <&#224;&#213;&#202;,&#243;           > E0 D5 CA 2C F3 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F32CCAD5E0, 40 bytes long.
 Data: < &#130;&#202;,&#243;   0u&#202;,&#243;   > 80 82 CA 2C F3 01 00 00 30 75 CA 2C F3 01 00 00 
{72} normal block at 0x000001F32CCA8C30, 16 bytes long.
 Data: < &#234;&#188;&#185;&#247;           > 80 EA BC B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F32CCA8E10, 16 bytes long.
 Data: <@&#233;&#188;&#185;&#247;           > 40 E9 BC B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F32CCA8370, 16 bytes long.
 Data: <&#248;W&#185;&#185;&#247;           > F8 57 B9 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F32CCA8230, 16 bytes long.
 Data: <&#216;W&#185;&#185;&#247;           > D8 57 B9 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F32CCA8320, 16 bytes long.
 Data: <P &#185;&#185;&#247;           > 50 04 B9 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F32CCA8960, 16 bytes long.
 Data: <0 &#185;&#185;&#247;           > 30 04 B9 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F32CCA80A0, 16 bytes long.
 Data: <&#224; &#185;&#185;&#247;           > E0 02 B9 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F32CCA8640, 16 bytes long.
 Data: <  &#185;&#185;&#247;           > 10 04 B9 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F32CCA84B0, 16 bytes long.
 Data: <p &#185;&#185;&#247;           > 70 04 B9 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F32CCA8050, 16 bytes long.
 Data: < &#192;&#183;&#185;&#247;           > 18 C0 B7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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