Task 38613103

Name JNK1_A01_A08_r0_3-QUICO_ATM_OpenFF_JNK1-4-6-RND6275_0
Workunit 31565638
Created 16 Apr 2026, 15:59:10 UTC
Sent 16 Apr 2026, 15:59:14 UTC
Report deadline 21 Apr 2026, 15:59:14 UTC
Received 17 Apr 2026, 6:43:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617454
Run time 4 hours 39 min 1 sec
CPU time 4 hours 33 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,179.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.53 MB
Peak swap size 8.47 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:04:52 (26520): wrapper (7.9.26016): starting
04:04:52 (26520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A08_0.pdb
QB_A01_A08_0.xml
QB_A01_A08.inpcrd
QB_A01_A08_input.yaml
QB_A01_A08.pdb
QB_A01_A08.prmtop
QB_A01_A08_sys.xml
run.bat
run.sh
04:04:53 (26520): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:04:53 (26520): 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 'D:\Boinc\Data\slots\2\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 'D:\Boinc\Data\slots\2\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
08:42:28 (26520): C:/Windows/system32/cmd.exe exited; CPU time 16400.765625
08:42:28 (26520): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 310127979 bytes.
Dumping objects ->
{3835280} normal block at 0x000002391422C950, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835269} normal block at 0x00000239142BF2C0, 32 bytes long.
 Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835258} normal block at 0x00000239142BF260, 32 bytes long.
 Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835247} normal block at 0x00000239142C0520, 32 bytes long.
 Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835236} normal block at 0x00000239142BFEC0, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835205} normal block at 0x000002391422C2C0, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835194} normal block at 0x00000239125ACAA0, 141 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) : {3835191} normal block at 0x000002391254DB30, 8 bytes long.
 Data: <  R 9   > 00 00 52 12 39 02 00 00 
{3834568} normal block at 0x00000239125ACDE0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002391254D4A0, 8 bytes long.
 Data: <&#176;&#216;S 9   > B0 D8 53 12 39 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023912541100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023912541E00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000023912556270, 16 bytes long.
 Data: <xiU 9           > 78 69 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023912555780, 16 bytes long.
 Data: <PiU 9           > 50 69 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023912551170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000023912555DC0, 16 bytes long.
 Data: <(iU 9           > 28 69 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023912556220, 16 bytes long.
 Data: < iU 9           > 00 69 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023912555D20, 16 bytes long.
 Data: <&#216;hU 9           > D8 68 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000239125559B0, 16 bytes long.
 Data: <&#176;hU 9           > B0 68 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023912553810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000023912555960, 16 bytes long.
 Data: < &#239;S 9           > 98 EF 53 12 39 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023912550C90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000023912556360, 16 bytes long.
 Data: <p&#239;S 9           > 70 EF 53 12 39 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023912556540, 16 bytes long.
 Data: <H&#239;S 9           > 48 EF 53 12 39 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000239125560E0, 16 bytes long.
 Data: < &#239;S 9           > 20 EF 53 12 39 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000239125558C0, 16 bytes long.
 Data: <&#248;&#238;S 9           > F8 EE 53 12 39 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023912556090, 16 bytes long.
 Data: <&#208;&#238;S 9           > D0 EE 53 12 39 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023912555C80, 16 bytes long.
 Data: <&#168;&#238;S 9           > A8 EE 53 12 39 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023912550C30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000023912555C30, 16 bytes long.
 Data: < &#238;S 9           > 80 EE 53 12 39 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002391253EE80, 320 bytes long.
 Data: <0\U 9   0 U 9   > 30 5C 55 12 39 02 00 00 30 0C 55 12 39 02 00 00 
{274} normal block at 0x0000023912555D70, 16 bytes long.
 Data: < hU 9           > 90 68 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000239125565E0, 16 bytes long.
 Data: <hhU 9           > 68 68 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023912550DB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000023912555AA0, 16 bytes long.
 Data: <@hU 9           > 40 68 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023912551470, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000023912555910, 16 bytes long.
 Data: < gU 9           > 88 67 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023912556590, 16 bytes long.
 Data: <`gU 9           > 60 67 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000239125564A0, 16 bytes long.
 Data: <8gU 9           > 38 67 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023912555820, 16 bytes long.
 Data: < gU 9           > 10 67 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023912555AF0, 16 bytes long.
 Data: <&#232;fU 9           > E8 66 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023912555870, 16 bytes long.
 Data: <&#192;fU 9           > C0 66 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023912555CD0, 16 bytes long.
 Data: <P=U 9           > 50 3D 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023912553D50, 40 bytes long.
 Data: <&#208;\U 9   &#192;&#194;" 9   > D0 5C 55 12 39 02 00 00 C0 C2 22 14 39 02 00 00 
{260} normal block at 0x0000023912555FF0, 16 bytes long.
 Data: <&#160;fU 9           > A0 66 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023912555BE0, 16 bytes long.
 Data: <xfU 9           > 78 66 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023912550BD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000023912555B90, 16 bytes long.
 Data: <PfU 9           > 50 66 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023912556650, 992 bytes long.
 Data: < [U 9   &#208; U 9   > 90 5B 55 12 39 02 00 00 D0 0B 55 12 39 02 00 00 
{92} normal block at 0x0000023912550F90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002391254D090, 16 bytes long.
 Data: <`9U 9           > 60 39 55 12 39 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023912553960, 40 bytes long.
 Data: < &#208;T 9     U 9   > 90 D0 54 12 39 02 00 00 90 0F 55 12 39 02 00 00 
{69} normal block at 0x000002391254DB80, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 0D 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002391254D450, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 0D 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002391254D360, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002391254D130, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002391254D310, 16 bytes long.
 Data: <P   &#247;           > 50 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002391254D400, 16 bytes long.
 Data: <0   &#247;           > 30 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002391254DD60, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002391254D0E0, 16 bytes long.
 Data: <    &#247;           > 10 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002391254DF40, 16 bytes long.
 Data: <p   &#247;           > 70 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002391254DAE0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 08 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra