Task 38622086

Name JNK1_A19_A14_r0_5-QUICO_ATM_OpenFF_JNK1-5-6-RND3159_0
Workunit 31572900
Created 20 Apr 2026, 13:38:10 UTC
Sent 20 Apr 2026, 13:38:15 UTC
Report deadline 25 Apr 2026, 13:38:15 UTC
Received 20 Apr 2026, 23:04:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 4 hours 35 min 28 sec
CPU time 4 hours 25 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,593.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.56 MB
Peak swap size 9.91 GB
Peak disk usage 4.19 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:31:30 (28600): wrapper (7.9.26016): starting
03:31:30 (28600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A14_0.pdb
QB_A19_A14_0.xml
QB_A19_A14.inpcrd
QB_A19_A14_input.yaml
QB_A19_A14.pdb
QB_A19_A14.prmtop
QB_A19_A14_sys.xml
run.bat
run.sh
03:31:32 (28600): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:31:32 (28600): 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\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 'D:\BOINC\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
08:02:10 (28600): C:/Windows/system32/cmd.exe exited; CPU time 15923.046875
08:02:10 (28600): 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: 252458045 bytes.
Dumping objects ->
{3835582} normal block at 0x0000017680E35BF0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835571} normal block at 0x0000017682E91E20, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835560} normal block at 0x0000017682E91E80, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835549} normal block at 0x0000017682E91B80, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835538} normal block at 0x0000017682E920C0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835507} normal block at 0x0000017680E35B10, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835496} normal block at 0x0000017680E9AAC0, 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) : {3835493} normal block at 0x0000017680E2E8F0, 8 bytes long.
 Data: <  &#217; v   > 00 00 D9 80 76 01 00 00 
{3834771} normal block at 0x0000017680E9A2A0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x0000017680E2E8A0, 8 bytes long.
 Data: <&#176;   v   > B0 E0 E1 80 76 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000017680E21900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000017680E22DE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000017680E37190, 16 bytes long.
 Data: < v  v           > 18 76 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000017680E36F10, 16 bytes long.
 Data: < u  v           > F0 75 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017680E30500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000017680E36A60, 16 bytes long.
 Data: <&#200;u  v           > C8 75 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017680E36920, 16 bytes long.
 Data: < u  v           > A0 75 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017680E369C0, 16 bytes long.
 Data: <xu  v           > 78 75 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017680E37230, 16 bytes long.
 Data: <Pu  v           > 50 75 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017680E35870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000017680E36B00, 16 bytes long.
 Data: <(   v           > 28 1F E2 80 76 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017680E2FDE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000017680E36E70, 16 bytes long.
 Data: <    v           > 00 1F E2 80 76 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017680E36AB0, 16 bytes long.
 Data: <&#216;   v           > D8 1E E2 80 76 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017680E36D80, 16 bytes long.
 Data: <&#176;   v           > B0 1E E2 80 76 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017680E37280, 16 bytes long.
 Data: <    v           > 88 1E E2 80 76 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017680E366A0, 16 bytes long.
 Data: <`   v           > 60 1E E2 80 76 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017680E370F0, 16 bytes long.
 Data: <8   v           > 38 1E E2 80 76 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017680E302C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000017680E368D0, 16 bytes long.
 Data: <    v           > 10 1E E2 80 76 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017680E21E10, 320 bytes long.
 Data: <&#208;h  v   &#192;   v   > D0 68 E3 80 76 01 00 00 C0 02 E3 80 76 01 00 00 
{280} normal block at 0x0000017680E36970, 16 bytes long.
 Data: <0u  v           > 30 75 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017680E367E0, 16 bytes long.
 Data: < u  v           > 08 75 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017680E30440, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000017680E36DD0, 16 bytes long.
 Data: < t  v           > E0 74 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017680E30380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000017680E36650, 16 bytes long.
 Data: <(t  v           > 28 74 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017680E36790, 16 bytes long.
 Data: < t  v           > 00 74 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017680E36740, 16 bytes long.
 Data: <&#216;s  v           > D8 73 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017680E36BF0, 16 bytes long.
 Data: <&#176;s  v           > B0 73 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017680E36880, 16 bytes long.
 Data: < s  v           > 88 73 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017680E366F0, 16 bytes long.
 Data: <`s  v           > 60 73 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017680E370A0, 16 bytes long.
 Data: <&#208;\  v           > D0 5C E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017680E35CD0, 40 bytes long.
 Data: < p  v    [  v   > A0 70 E3 80 76 01 00 00 10 5B E3 80 76 01 00 00 
{266} normal block at 0x0000017680E36C40, 16 bytes long.
 Data: <@s  v           > 40 73 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017680E363D0, 16 bytes long.
 Data: < s  v           > 18 73 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017680E30020, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000017680E36380, 16 bytes long.
 Data: < r  v           > F0 72 E3 80 76 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017680E372F0, 992 bytes long.
 Data: < c  v       v   > 80 63 E3 80 76 01 00 00 20 00 E3 80 76 01 00 00 
{98} normal block at 0x0000017680E30200, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000017680E2DCC0, 16 bytes long.
 Data: < &#220;  v           > 10 DC E1 80 76 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000017680E1DC10, 40 bytes long.
 Data: <&#192;&#220;  v       v   > C0 DC E2 80 76 01 00 00 00 02 E3 80 76 01 00 00 
{73} normal block at 0x0000017680E2DEF0, 16 bytes long.
 Data: <                > 80 EA 1E 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017680E2E170, 16 bytes long.
 Data: <@               > 40 E9 1E 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017680E2DD10, 16 bytes long.
 Data: < W              > F8 57 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017680E2E3F0, 16 bytes long.
 Data: <&#216;W              > D8 57 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017680E2DDB0, 16 bytes long.
 Data: <P               > 50 04 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017680E2DA90, 16 bytes long.
 Data: <0               > 30 04 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017680E2E670, 16 bytes long.
 Data: <                > E0 02 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017680E2E210, 16 bytes long.
 Data: <                > 10 04 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017680E2E120, 16 bytes long.
 Data: <p               > 70 04 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017680E2E9E0, 16 bytes long.
 Data: < &#192;              > 18 C0 19 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra