Task 38622056

Name JNK1_A17_A21_r0_2-QUICO_ATM_OpenFF_JNK1-1-6-RND8015_0
Workunit 31572874
Created 20 Apr 2026, 13:21:53 UTC
Sent 20 Apr 2026, 13:21:53 UTC
Report deadline 25 Apr 2026, 13:21:53 UTC
Received 21 Apr 2026, 18:14:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 11 hours 8 min 27 sec
CPU time 4 hours 55 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,322.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.38 MB
Peak swap size 9.93 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:02:48 (4560): wrapper (7.9.26016): starting
16:02:48 (4560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A21_0.pdb
QB_A17_A21_0.xml
QB_A17_A21.inpcrd
QB_A17_A21_input.yaml
QB_A17_A21.pdb
QB_A17_A21.prmtop
QB_A17_A21_sys.xml
run.bat
run.sh
16:02:49 (4560): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:02:49 (4560): 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\1\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\1\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
03:10:21 (4560): C:/Windows/system32/cmd.exe exited; CPU time 17738.375000
03:10:21 (4560): 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: 797915447 bytes.
Dumping objects ->
{3835367} normal block at 0x00000190FA04FB40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835356} normal block at 0x00000190FA04FE50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835345} normal block at 0x00000190FA0505C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835334} normal block at 0x00000190FA0500F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835323} normal block at 0x00000190FA04FDE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835292} normal block at 0x00000190FA067290, 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) : {3835279} normal block at 0x00000190FA047940, 8 bytes long.
 Data: <  K     > 00 00 4B FA 90 01 00 00 
{3834065} normal block at 0x00000190FA047760, 8 bytes long.
 Data: < &#222;      > 20 DE 02 FA 90 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000190FA031270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000190FA032090, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000190FA04CDD0, 16 bytes long.
 Data: < &#198;              > 98 C6 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000190FA04CCE0, 16 bytes long.
 Data: <p&#198;              > 70 C6 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000190FA045E00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000190FA04D5F0, 16 bytes long.
 Data: <H&#198;              > 48 C6 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000190FA04D3C0, 16 bytes long.
 Data: < &#198;              > 20 C6 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000190FA04D190, 16 bytes long.
 Data: < &#197;              > F8 C5 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000190FA04CF10, 16 bytes long.
 Data: <&#208;&#197;              > D0 C5 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000190FA046C60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000190FA04C880, 16 bytes long.
 Data: <X&#194;              > 58 C2 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000190FA045680, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000190FA04D140, 16 bytes long.
 Data: <0&#194;              > 30 C2 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000190FA04D000, 16 bytes long.
 Data: < &#194;              > 08 C2 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000190FA04C830, 16 bytes long.
 Data: < &#193;              > E0 C1 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000190FA04D460, 16 bytes long.
 Data: <&#184;&#193;              > B8 C1 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000190FA04CB50, 16 bytes long.
 Data: < &#193;              > 90 C1 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000190FA04D4B0, 16 bytes long.
 Data: <h&#193;              > 68 C1 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000190FA045140, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000190FA04D0A0, 16 bytes long.
 Data: <@&#193;              > 40 C1 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000190FA04C140, 320 bytes long.
 Data: < &#208;      @Q      > A0 D0 04 FA 90 01 00 00 40 51 04 FA 90 01 00 00 
{278} normal block at 0x00000190FA04D050, 16 bytes long.
 Data: <&#176;&#197;              > B0 C5 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000190FA04CC40, 16 bytes long.
 Data: < &#197;              > 88 C5 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000190FA0450E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000190FA04CC90, 16 bytes long.
 Data: <`&#197;              > 60 C5 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000190FA0459E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000190FA04CFB0, 16 bytes long.
 Data: <&#168;&#196;              > A8 C4 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000190FA04D0F0, 16 bytes long.
 Data: < &#196;              > 80 C4 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000190FA04D410, 16 bytes long.
 Data: <X&#196;              > 58 C4 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000190FA0480C0, 16 bytes long.
 Data: <0&#196;              > 30 C4 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000190FA047BC0, 16 bytes long.
 Data: < &#196;              > 08 C4 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000190FA0485C0, 16 bytes long.
 Data: < &#195;              > E0 C3 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000190FA0478F0, 16 bytes long.
 Data: < o              > E0 6F 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000190FA046FE0, 40 bytes long.
 Data: < x       r      > F0 78 04 FA 90 01 00 00 90 72 06 FA 90 01 00 00 
{264} normal block at 0x00000190FA047AD0, 16 bytes long.
 Data: <&#192;&#195;              > C0 C3 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000190FA0479E0, 16 bytes long.
 Data: < &#195;              > 98 C3 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000190FA045C20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000190FA048570, 16 bytes long.
 Data: <p&#195;              > 70 C3 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000190FA04C370, 992 bytes long.
 Data: <p        \      > 70 85 04 FA 90 01 00 00 20 5C 04 FA 90 01 00 00 
{96} normal block at 0x00000190FA045860, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000190FA047F30, 16 bytes long.
 Data: < k              > 80 6B 04 FA 90 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000190FA046B80, 40 bytes long.
 Data: <0       `X      > 30 7F 04 FA 90 01 00 00 60 58 04 FA 90 01 00 00 
{71} normal block at 0x00000190FA048250, 16 bytes long.
 Data: <  K`            > 80 EA 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000190FA047E90, 16 bytes long.
 Data: <@ K`            > 40 E9 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000190FA0483E0, 16 bytes long.
 Data: < WH`            > F8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000190FA047EE0, 16 bytes long.
 Data: <&#216;WH`            > D8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000190FA048160, 16 bytes long.
 Data: <P H`            > 50 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000190FA047B20, 16 bytes long.
 Data: <0 H`            > 30 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000190FA047B70, 16 bytes long.
 Data: <  H`            > E0 02 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000190FA047D00, 16 bytes long.
 Data: <  H`            > 10 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000190FA047E40, 16 bytes long.
 Data: <p H`            > 70 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000190FA0481B0, 16 bytes long.
 Data: < &#192;F`            > 18 C0 46 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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