Task 38606156

Name JNK1_A02_A11_r0_2-QUICO_ATM_OpenFF_JNK1-0-6-RND9326_0
Workunit 31559966
Created 14 Apr 2026, 7:46:29 UTC
Sent 14 Apr 2026, 7:46:38 UTC
Report deadline 19 Apr 2026, 7:46:38 UTC
Received 14 Apr 2026, 13:57:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649996
Run time 6 hours 11 min 2 sec
CPU time 6 hours 20 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.23 MB
Peak swap size 24.95 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:52:06 (836): wrapper (7.9.26016): starting
09:52:06 (836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A11_0.pdb
QB_A02_A11_0.xml
QB_A02_A11.inpcrd
QB_A02_A11_input.yaml
QB_A02_A11.pdb
QB_A02_A11.prmtop
QB_A02_A11_sys.xml
run.bat
run.sh
09:52:07 (836): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:52:07 (836): 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\81\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\81\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
16:02:04 (836): C:/Windows/system32/cmd.exe exited; CPU time 22808.187500
16:02:04 (836): 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: 414152936 bytes.
Dumping objects ->
{3835226} normal block at 0x0000029CD5ADA640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000029CD3B31C00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000029CD3B32140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x0000029CD3B31C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000029CD3B31F10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x0000029CD5A7AF80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x0000029CD5ADA180, 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) : {3835137} normal block at 0x0000029CD3B2BE30, 8 bytes long.
 Data: <  h&#213;&#156;   > 00 00 68 D5 9C 02 00 00 
{3834532} normal block at 0x0000029CD5AD9C80, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000029CD3B2C880, 8 bytes long.
 Data: <`M &#213;&#156;   > 60 4D 9D D5 9C 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000029CD3B2CDF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029CD3B1E760, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000029CD3B32D40, 16 bytes long.
 Data: <8<&#179;&#211;&#156;           > 38 3C B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029CD3B333D0, 16 bytes long.
 Data: < <&#179;&#211;&#156;           > 10 3C B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029CD3B31610, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000029CD3B336A0, 16 bytes long.
 Data: <&#232;;&#179;&#211;&#156;           > E8 3B B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029CD3B331F0, 16 bytes long.
 Data: <&#192;;&#179;&#211;&#156;           > C0 3B B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029CD3B32CF0, 16 bytes long.
 Data: < ;&#179;&#211;&#156;           > 98 3B B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029CD3B32CA0, 16 bytes long.
 Data: <p;&#179;&#211;&#156;           > 70 3B B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029CD3B321B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000029CD3B32E30, 16 bytes long.
 Data: <( &#179;&#211;&#156;           > 28 1A B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029CD3B30AD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000029CD3B33150, 16 bytes long.
 Data: <  &#179;&#211;&#156;           > 00 1A B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029CD3B32980, 16 bytes long.
 Data: <&#216; &#179;&#211;&#156;           > D8 19 B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029CD3B33380, 16 bytes long.
 Data: <&#176; &#179;&#211;&#156;           > B0 19 B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029CD3B32C00, 16 bytes long.
 Data: <  &#179;&#211;&#156;           > 88 19 B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029CD3B33510, 16 bytes long.
 Data: <` &#179;&#211;&#156;           > 60 19 B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029CD3B32BB0, 16 bytes long.
 Data: <8 &#179;&#211;&#156;           > 38 19 B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029CD3B310D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000029CD3B336F0, 16 bytes long.
 Data: <  &#179;&#211;&#156;           > 10 19 B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029CD3B31910, 320 bytes long.
 Data: <&#240;6&#179;&#211;&#156;   &#208; &#179;&#211;&#156;   > F0 36 B3 D3 9C 02 00 00 D0 10 B3 D3 9C 02 00 00 
{270} normal block at 0x0000029CD3B33010, 16 bytes long.
 Data: <P;&#179;&#211;&#156;           > 50 3B B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029CD3B32FC0, 16 bytes long.
 Data: <(;&#179;&#211;&#156;           > 28 3B B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029CD3B30E90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000029CD3B33600, 16 bytes long.
 Data: < ;&#179;&#211;&#156;           > 00 3B B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029CD3B30A70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000029CD3B32930, 16 bytes long.
 Data: <H:&#179;&#211;&#156;           > 48 3A B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029CD3B329D0, 16 bytes long.
 Data: < :&#179;&#211;&#156;           > 20 3A B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029CD3B33100, 16 bytes long.
 Data: <&#248;9&#179;&#211;&#156;           > F8 39 B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029CD3B32F70, 16 bytes long.
 Data: <&#208;9&#179;&#211;&#156;           > D0 39 B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029CD3B32B60, 16 bytes long.
 Data: <&#168;9&#179;&#211;&#156;           > A8 39 B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029CD3B32C50, 16 bytes long.
 Data: < 9&#179;&#211;&#156;           > 80 39 B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029CD3B33650, 16 bytes long.
 Data: <&#208; &#179;&#211;&#156;           > D0 20 B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029CD3B320D0, 40 bytes long.
 Data: <P6&#179;&#211;&#156;    &#175;&#167;&#213;&#156;   > 50 36 B3 D3 9C 02 00 00 80 AF A7 D5 9C 02 00 00 
{256} normal block at 0x0000029CD3B32A20, 16 bytes long.
 Data: <`9&#179;&#211;&#156;           > 60 39 B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029CD3B335B0, 16 bytes long.
 Data: <89&#179;&#211;&#156;           > 38 39 B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029CD3B31430, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000029CD3B33470, 16 bytes long.
 Data: < 9&#179;&#211;&#156;           > 10 39 B3 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000029CD3B33910, 992 bytes long.
 Data: <p4&#179;&#211;&#156;   0 &#179;&#211;&#156;   > 70 34 B3 D3 9C 02 00 00 30 14 B3 D3 9C 02 00 00 
{88} normal block at 0x0000029CD3B30E30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000029CD3B2BA20, 16 bytes long.
 Data: <&#176;&#176;&#177;&#211;&#156;           > B0 B0 B1 D3 9C 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000029CD3B1B0B0, 40 bytes long.
 Data: < &#186;&#178;&#211;&#156;   0 &#179;&#211;&#156;   > 20 BA B2 D3 9C 02 00 00 30 0E B3 D3 9C 02 00 00 
{65} normal block at 0x0000029CD3B2BED0, 16 bytes long.
 Data: < &#234;6 &#246;           > 80 EA 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029CD3B2BAC0, 16 bytes long.
 Data: <@&#233;6 &#246;           > 40 E9 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029CD3B2C420, 16 bytes long.
 Data: <&#248;W3 &#246;           > F8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029CD3B2C7E0, 16 bytes long.
 Data: <&#216;W3 &#246;           > D8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029CD3B2BC00, 16 bytes long.
 Data: <P 3 &#246;           > 50 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029CD3B2C830, 16 bytes long.
 Data: <0 3 &#246;           > 30 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029CD3B2BCF0, 16 bytes long.
 Data: <&#224; 3 &#246;           > E0 02 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029CD3B2BD90, 16 bytes long.
 Data: <  3 &#246;           > 10 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029CD3B2C8D0, 16 bytes long.
 Data: <p 3 &#246;           > 70 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029CD3B2BA70, 16 bytes long.
 Data: < &#192;1 &#246;           > 18 C0 31 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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