Task 38606393

Name JNK1_A13_A20_r0_3-QUICO_ATM_OpenFF_JNK1-0-6-RND6768_1
Workunit 31560108
Created 14 Apr 2026, 8:01:41 UTC
Sent 14 Apr 2026, 8:01:45 UTC
Report deadline 19 Apr 2026, 8:01:45 UTC
Received 15 Apr 2026, 9:16:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 53 min 53 sec
CPU time 3 hours 53 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.80 MB
Peak swap size 13.08 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:24:39 (24364): wrapper (7.9.26016): starting
01:24:39 (24364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A20_0.pdb
QB_A13_A20_0.xml
QB_A13_A20.inpcrd
QB_A13_A20_input.yaml
QB_A13_A20.pdb
QB_A13_A20.prmtop
QB_A13_A20_sys.xml
run.bat
run.sh
01:24:40 (24364): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:24:40 (24364): 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\33\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\33\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
05:14:31 (24364): C:/Windows/system32/cmd.exe exited; CPU time 14033.921875
05:14:31 (24364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 242474627 bytes.
Dumping objects ->
{3835266} normal block at 0x0000022CEB4549E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x0000022CEB454BA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000022CEB454970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x0000022CEB454B30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000022CEB4546D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x0000022CED28ABC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000022CEB4BA170, 140 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) : {3835177} normal block at 0x0000022CEB44D910, 8 bytes long.
 Data: <  @&#235;,   > 00 00 40 EB 2C 02 00 00 
{3834559} normal block at 0x0000022CEB4B9A20, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000022CEB44D870, 8 bytes long.
 Data: < &#169;G&#235;,   > 20 A9 47 EB 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000022CEB4411D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022CEB441AA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000022CEB455930, 16 bytes long.
 Data: < gE&#235;,           > 18 67 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022CEB455B60, 16 bytes long.
 Data: <&#240;fE&#235;,           > F0 66 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022CEB451010, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000022CEB455750, 16 bytes long.
 Data: <&#200;fE&#235;,           > C8 66 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022CEB455660, 16 bytes long.
 Data: <&#160;fE&#235;,           > A0 66 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022CEB4555C0, 16 bytes long.
 Data: <xfE&#235;,           > 78 66 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022CEB455DE0, 16 bytes long.
 Data: <PfE&#235;,           > 50 66 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022CEB454AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000022CEB455ED0, 16 bytes long.
 Data: <x D&#235;,           > 78 15 44 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022CEB450A70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000022CEB456290, 16 bytes long.
 Data: <P D&#235;,           > 50 15 44 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022CEB4556B0, 16 bytes long.
 Data: <( D&#235;,           > 28 15 44 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022CEB456010, 16 bytes long.
 Data: <  D&#235;,           > 00 15 44 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022CEB455610, 16 bytes long.
 Data: <&#216; D&#235;,           > D8 14 44 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022CEB455CA0, 16 bytes long.
 Data: <&#176; D&#235;,           > B0 14 44 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022CEB455E80, 16 bytes long.
 Data: <  D&#235;,           > 88 14 44 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022CEB450770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000022CEB455AC0, 16 bytes long.
 Data: <` D&#235;,           > 60 14 44 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022CEB441460, 320 bytes long.
 Data: <&#192;ZE&#235;,   p E&#235;,   > C0 5A 45 EB 2C 02 00 00 70 07 45 EB 2C 02 00 00 
{272} normal block at 0x0000022CEB455480, 16 bytes long.
 Data: <0fE&#235;,           > 30 66 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022CEB4558E0, 16 bytes long.
 Data: < fE&#235;,           > 08 66 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022CEB4510D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000022CEB455D90, 16 bytes long.
 Data: <&#224;eE&#235;,           > E0 65 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022CEB451310, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000022CEB455A70, 16 bytes long.
 Data: <(eE&#235;,           > 28 65 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022CEB455B10, 16 bytes long.
 Data: < eE&#235;,           > 00 65 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022CEB455520, 16 bytes long.
 Data: <&#216;dE&#235;,           > D8 64 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022CEB456100, 16 bytes long.
 Data: <&#176;dE&#235;,           > B0 64 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022CEB456240, 16 bytes long.
 Data: < dE&#235;,           > 88 64 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022CEB455FC0, 16 bytes long.
 Data: <`dE&#235;,           > 60 64 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022CEB455840, 16 bytes long.
 Data: < LE&#235;,           > 80 4C 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022CEB454C80, 40 bytes long.
 Data: <@XE&#235;,   &#192;&#171;(&#237;,   > 40 58 45 EB 2C 02 00 00 C0 AB 28 ED 2C 02 00 00 
{258} normal block at 0x0000022CEB456380, 16 bytes long.
 Data: <@dE&#235;,           > 40 64 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022CEB455890, 16 bytes long.
 Data: < dE&#235;,           > 18 64 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022CEB4508F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000022CEB4554D0, 16 bytes long.
 Data: <&#240;cE&#235;,           > F0 63 45 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022CEB4563F0, 992 bytes long.
 Data: <&#208;TE&#235;,   &#240; E&#235;,   > D0 54 45 EB 2C 02 00 00 F0 08 45 EB 2C 02 00 00 
{90} normal block at 0x0000022CEB450A10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000022CEB44D2D0, 16 bytes long.
 Data: <&#240; C&#235;,           > F0 8D 43 EB 2C 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000022CEB438DF0, 40 bytes long.
 Data: <&#208;&#210;D&#235;,     E&#235;,   > D0 D2 44 EB 2C 02 00 00 10 0A 45 EB 2C 02 00 00 
{67} normal block at 0x0000022CEB44D6E0, 16 bytes long.
 Data: < &#234;&#217;&#213;&#247;           > 80 EA D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022CEB44D460, 16 bytes long.
 Data: <@&#233;&#217;&#213;&#247;           > 40 E9 D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022CEB44D8C0, 16 bytes long.
 Data: <&#248;W&#214;&#213;&#247;           > F8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022CEB44DB40, 16 bytes long.
 Data: <&#216;W&#214;&#213;&#247;           > D8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022CEB44D140, 16 bytes long.
 Data: <P &#214;&#213;&#247;           > 50 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022CEB44D780, 16 bytes long.
 Data: <0 &#214;&#213;&#247;           > 30 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022CEB44DDC0, 16 bytes long.
 Data: <&#224; &#214;&#213;&#247;           > E0 02 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022CEB44DCD0, 16 bytes long.
 Data: <  &#214;&#213;&#247;           > 10 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022CEB44D5A0, 16 bytes long.
 Data: <p &#214;&#213;&#247;           > 70 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022CEB44D370, 16 bytes long.
 Data: < &#192;&#212;&#213;&#247;           > 18 C0 D4 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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