Task 38581713

Name JNK1_A25_A38_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND5402_0
Workunit 31546157
Created 12 Dec 2025, 13:37:50 UTC
Sent 12 Dec 2025, 13:37:58 UTC
Report deadline 17 Dec 2025, 13:37:58 UTC
Received 12 Dec 2025, 19:01:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 633425
Run time 3 hours 39 min 34 sec
CPU time 3 hours 39 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 41,292.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 683.62 MB
Peak swap size 6.99 GB
Peak disk usage 3.55 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:25:28 (29380): wrapper (7.9.26016): starting
16:25:28 (29380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A38_0.pdb
QB_A25_A38_0.xml
QB_A25_A38_equil.pdb
QB_A25_A38.inpcrd
QB_A25_A38_input.yaml
QB_A25_A38_mdlambda.pdb
QB_A25_A38_min.pdb
QB_A25_A38_npt.pdb
QB_A25_A38.pdb
QB_A25_A38.prmtop
QB_A25_A38_sys.xml
QB_A25_A38_therm.pdb
run.bat
run.sh
16:25:30 (29380): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:25:30 (29380): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
20:00:31 (29380): C:/Windows/system32/cmd.exe exited; CPU time 13174.140625
20:00:31 (29380): 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: 229823927 bytes.
Dumping objects ->
{3835492} normal block at 0x0000025512CD9500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000025512CD9810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000025512CD9110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835459} normal block at 0x0000025510FA5060, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835448} normal block at 0x0000025510FA4F10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835417} normal block at 0x0000025512CE7AF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x000002551100A4E0, 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) : {3835403} normal block at 0x0000025510F9E220, 8 bytes long.
 Data: <  E U   > 00 00 45 11 55 02 00 00 
{3834694} normal block at 0x000002551100B040, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000025510F9DC30, 8 bytes long.
 Data: <&#160;&#234;&#191; U   > A0 EA BF 12 55 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000025510F90FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025510F92420, 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 0x0000025510FA60A0, 16 bytes long.
 Data: <hk&#250; U           > 68 6B FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025510FA6190, 16 bytes long.
 Data: <@k&#250; U           > 40 6B FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025510FA0490, 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 0x0000025510FA6690, 16 bytes long.
 Data: < k&#250; U           > 18 6B FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025510FA6640, 16 bytes long.
 Data: <&#240;j&#250; U           > F0 6A FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025510FA65F0, 16 bytes long.
 Data: <&#200;j&#250; U           > C8 6A FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025510FA6230, 16 bytes long.
 Data: <&#160;j&#250; U           > A0 6A FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025510FA4CE0, 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 0x0000025510FA6730, 16 bytes long.
 Data: <&#168;&#186;&#248; U           > A8 BA F8 10 55 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025510FA0610, 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 0x0000025510FA6050, 16 bytes long.
 Data: < &#186;&#248; U           > 80 BA F8 10 55 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025510FA5D80, 16 bytes long.
 Data: <X&#186;&#248; U           > 58 BA F8 10 55 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025510FA6370, 16 bytes long.
 Data: <0&#186;&#248; U           > 30 BA F8 10 55 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025510FA6000, 16 bytes long.
 Data: < &#186;&#248; U           > 08 BA F8 10 55 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025510FA5A60, 16 bytes long.
 Data: <&#224;&#185;&#248; U           > E0 B9 F8 10 55 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025510FA5970, 16 bytes long.
 Data: <&#184;&#185;&#248; U           > B8 B9 F8 10 55 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025510FA0670, 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 0x0000025510FA6140, 16 bytes long.
 Data: < &#185;&#248; U           > 90 B9 F8 10 55 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025510F8B990, 320 bytes long.
 Data: <@a&#250; U   p &#250; U   > 40 61 FA 10 55 02 00 00 70 06 FA 10 55 02 00 00 
{278} normal block at 0x0000025510FA59C0, 16 bytes long.
 Data: < j&#250; U           > 80 6A FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025510FA5FB0, 16 bytes long.
 Data: <Xj&#250; U           > 58 6A FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025510F9FD10, 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 0x0000025510FA6780, 16 bytes long.
 Data: <0j&#250; U           > 30 6A FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025510FA01F0, 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 0x0000025510FA6280, 16 bytes long.
 Data: <xi&#250; U           > 78 69 FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025510FA60F0, 16 bytes long.
 Data: <Pi&#250; U           > 50 69 FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025510FA58D0, 16 bytes long.
 Data: <(i&#250; U           > 28 69 FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025510FA5880, 16 bytes long.
 Data: < i&#250; U           > 00 69 FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025510FA5F10, 16 bytes long.
 Data: <&#216;h&#250; U           > D8 68 FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025510FA5EC0, 16 bytes long.
 Data: <&#176;h&#250; U           > B0 68 FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025510FA5D30, 16 bytes long.
 Data: < R&#250; U           > 20 52 FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025510FA5220, 40 bytes long.
 Data: <0]&#250; U   &#240;z&#206; U   > 30 5D FA 10 55 02 00 00 F0 7A CE 12 55 02 00 00 
{264} normal block at 0x0000025510FA6410, 16 bytes long.
 Data: < h&#250; U           > 90 68 FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025510FA67D0, 16 bytes long.
 Data: <hh&#250; U           > 68 68 FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025510FA0370, 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 0x0000025510FA6320, 16 bytes long.
 Data: <@h&#250; U           > 40 68 FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025510FA6840, 992 bytes long.
 Data: < c&#250; U   p &#250; U   > 20 63 FA 10 55 02 00 00 70 03 FA 10 55 02 00 00 
{96} normal block at 0x0000025510F9FE90, 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 0x0000025510F9DBE0, 16 bytes long.
 Data: <PM&#250; U           > 50 4D FA 10 55 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000025510FA4D50, 40 bytes long.
 Data: <&#224;&#219;&#249; U    &#254;&#249; U   > E0 DB F9 10 55 02 00 00 90 FE F9 10 55 02 00 00 
{73} normal block at 0x0000025510F9E180, 16 bytes long.
 Data: < &#234;/2&#246;           > 80 EA 2F 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025510F9D5F0, 16 bytes long.
 Data: <@&#233;/2&#246;           > 40 E9 2F 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025510F9DFA0, 16 bytes long.
 Data: <&#248;W,2&#246;           > F8 57 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025510F9D9B0, 16 bytes long.
 Data: <&#216;W,2&#246;           > D8 57 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025510F9DD20, 16 bytes long.
 Data: <P ,2&#246;           > 50 04 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025510F9D8C0, 16 bytes long.
 Data: <0 ,2&#246;           > 30 04 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025510F9D870, 16 bytes long.
 Data: <&#224; ,2&#246;           > E0 02 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025510F9E4F0, 16 bytes long.
 Data: <  ,2&#246;           > 10 04 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025510F9DAA0, 16 bytes long.
 Data: <p ,2&#246;           > 70 04 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025510F9DCD0, 16 bytes long.
 Data: < &#192;*2&#246;           > 18 C0 2A 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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