Task 38633977

Name JNK1_RE_A19_A20_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1_RE-5-6-RND4614_0
Workunit 31582629
Created 27 Apr 2026, 15:13:21 UTC
Sent 27 Apr 2026, 15:13:27 UTC
Report deadline 2 May 2026, 15:13:27 UTC
Received 29 Apr 2026, 4:19:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652211
Run time 9 hours 24 min 37 sec
CPU time 7 hours 4 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,133.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.44 MB
Peak swap size 11.47 GB
Peak disk usage 3.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:26:48 (12568): wrapper (7.9.26016): starting
19:26:48 (12568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A20_0.pdb
QB_A19_A20_0.xml
QB_A19_A20.inpcrd
QB_A19_A20_input.yaml
QB_A19_A20.pdb
QB_A19_A20.prmtop
QB_A19_A20_sys.xml
run.bat
run.sh
19:27:12 (12568): Library/usr/bin/tar.exe exited; CPU time 0.109375
19:28:08 (12568): 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:\Boinc\004\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:\Boinc\004\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
06:18:49 (12568): C:/Windows/system32/cmd.exe exited; CPU time 25483.062500
06:18:49 (12568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 774261269 bytes.
Dumping objects ->
{3835217} normal block at 0x00000236FFC107D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835206} normal block at 0x00000236FFD531D0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835195} normal block at 0x00000236FFD52C30, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835184} normal block at 0x00000236FFD52E10, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835173} normal block at 0x00000236FFD53830, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835142} normal block at 0x00000236FFC10A70, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835131} normal block at 0x00000236FF51C5B0, 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) : {3835127} normal block at 0x00000236FF4C7530, 8 bytes long.
 Data: <  &#162;&#255;6   > 00 00 A2 FF 36 02 00 00 
{3834530} normal block at 0x00000236FF51E2F0, 140 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 0x00000236FF4C73A0, 8 bytes long.
 Data: <p4&#217;&#255;6   > 70 34 D9 FF 36 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000236FF4D1530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000236FF4D2470, 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 0x00000236FF4D34C0, 16 bytes long.
 Data: < :M&#255;6           > 08 3A 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000236FF4D3240, 16 bytes long.
 Data: <&#224;9M&#255;6           > E0 39 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000236FF4CD670, 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 0x00000236FF4D31F0, 16 bytes long.
 Data: <&#184;9M&#255;6           > B8 39 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000236FF4D2E80, 16 bytes long.
 Data: < 9M&#255;6           > 90 39 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000236FF4D2E30, 16 bytes long.
 Data: <h9M&#255;6           > 68 39 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000236FF4D3010, 16 bytes long.
 Data: <@9M&#255;6           > 40 39 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000236FF4CBA00, 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 0x00000236FF4D31A0, 16 bytes long.
 Data: < $M&#255;6           > 08 24 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000236FF4CD610, 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 0x00000236FF4D2700, 16 bytes long.
 Data: <&#224;#M&#255;6           > E0 23 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000236FF4D2DE0, 16 bytes long.
 Data: <&#184;#M&#255;6           > B8 23 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000236FF4D2FC0, 16 bytes long.
 Data: < #M&#255;6           > 90 23 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000236FF4D2D90, 16 bytes long.
 Data: <h#M&#255;6           > 68 23 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000236FF4D2C50, 16 bytes long.
 Data: <@#M&#255;6           > 40 23 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000236FF4D2AC0, 16 bytes long.
 Data: < #M&#255;6           > 18 23 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000236FF4CD730, 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 0x00000236FF4D3420, 16 bytes long.
 Data: <&#240;"M&#255;6           > F0 22 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000236FF4D22F0, 320 bytes long.
 Data: < 4M&#255;6   0&#215;L&#255;6   > 20 34 4D FF 36 02 00 00 30 D7 4C FF 36 02 00 00 
{270} normal block at 0x00000236FF4D2610, 16 bytes long.
 Data: < 9M&#255;6           > 20 39 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000236FF4D2660, 16 bytes long.
 Data: <&#248;8M&#255;6           > F8 38 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000236FF4CD490, 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 0x00000236FF4D33D0, 16 bytes long.
 Data: <&#208;8M&#255;6           > D0 38 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000236FF4CCD10, 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 0x00000236FF4D2D40, 16 bytes long.
 Data: < 8M&#255;6           > 18 38 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000236FF4D2BB0, 16 bytes long.
 Data: <&#240;7M&#255;6           > F0 37 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000236FF4D3380, 16 bytes long.
 Data: <&#200;7M&#255;6           > C8 37 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000236FF4D3330, 16 bytes long.
 Data: <&#160;7M&#255;6           > A0 37 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000236FF4D27F0, 16 bytes long.
 Data: <x7M&#255;6           > 78 37 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000236FF4D32E0, 16 bytes long.
 Data: <P7M&#255;6           > 50 37 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000236FF4D2B60, 16 bytes long.
 Data: <&#160;&#188;L&#255;6           > A0 BC 4C FF 36 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000236FF4CBCA0, 40 bytes long.
 Data: <`+M&#255;6   p &#193;&#255;6   > 60 2B 4D FF 36 02 00 00 70 0A C1 FF 36 02 00 00 
{256} normal block at 0x00000236FF4D2890, 16 bytes long.
 Data: <07M&#255;6           > 30 37 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000236FF4D2980, 16 bytes long.
 Data: < 7M&#255;6           > 08 37 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000236FF4CD9D0, 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 0x00000236FF4D2C00, 16 bytes long.
 Data: <&#224;6M&#255;6           > E0 36 4D FF 36 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000236FF4D36E0, 992 bytes long.
 Data: < ,M&#255;6   &#208;&#217;L&#255;6   > 00 2C 4D FF 36 02 00 00 D0 D9 4C FF 36 02 00 00 
{88} normal block at 0x00000236FF4CDAF0, 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 0x00000236FF4C7350, 16 bytes long.
 Data: <0&#188;L&#255;6           > 30 BC 4C FF 36 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000236FF4CBC30, 40 bytes long.
 Data: <PsL&#255;6   &#240;&#218;L&#255;6   > 50 73 4C FF 36 02 00 00 F0 DA 4C FF 36 02 00 00 
{65} normal block at 0x00000236FF4C6E00, 16 bytes long.
 Data: < &#234;&#234; &#246;           > 80 EA EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000236FF4C6950, 16 bytes long.
 Data: <@&#233;&#234; &#246;           > 40 E9 EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000236FF4C6B80, 16 bytes long.
 Data: <&#248;W&#231; &#246;           > F8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000236FF4C6900, 16 bytes long.
 Data: <&#216;W&#231; &#246;           > D8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000236FF4C7670, 16 bytes long.
 Data: <P &#231; &#246;           > 50 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000236FF4C7620, 16 bytes long.
 Data: <0 &#231; &#246;           > 30 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000236FF4C68B0, 16 bytes long.
 Data: <&#224; &#231; &#246;           > E0 02 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000236FF4C6F40, 16 bytes long.
 Data: <  &#231; &#246;           > 10 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000236FF4C74E0, 16 bytes long.
 Data: <p &#231; &#246;           > 70 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000236FF4C75D0, 16 bytes long.
 Data: < &#192;&#229; &#246;           > 18 C0 E5 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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