Task 38583024

Name JNK1_A20_A05_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND2450_0
Workunit 31547232
Created 13 Dec 2025, 17:32:48 UTC
Sent 13 Dec 2025, 17:32:52 UTC
Report deadline 18 Dec 2025, 17:32:52 UTC
Received 14 Dec 2025, 21:09:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 9 hours 36 min 53 sec
CPU time 9 hours 4 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.25 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.20 MB
Peak swap size 5.23 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:30:39 (12776): wrapper (7.9.26016): starting
03:30:39 (12776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05_equil.pdb
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05_mdlambda.pdb
QB_A20_A05_min.pdb
QB_A20_A05_npt.pdb
QB_A20_A05_out_merged_nowater.pdb
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
QB_A20_A05_therm.pdb
run.bat
run.sh
03:30:42 (12776): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:30:42 (12776): 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\3\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\3\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
13:04:59 (12776): C:/Windows/system32/cmd.exe exited; CPU time 32682.062500
13:04:59 (12776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 487388397 bytes.
Dumping objects ->
{3835215} normal block at 0x0000019E9FAC4300, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000019E9FAC4840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000019E9FAC4220, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835182} normal block at 0x0000019E9FAC4370, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x0000019E9FAC4A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835140} normal block at 0x0000019E9F9EDE40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835127} normal block at 0x0000019E9DD31890, 8 bytes long.
 Data: <  &#205; &#158;   > 00 00 CD 9D 9E 01 00 00 
{3833943} normal block at 0x0000019E9DD31A20, 8 bytes long.
 Data: < A&#169;&#159;&#158;   > 10 41 A9 9F 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000019E9DD35250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019E9DD1F0F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000019E9DD28E90, 16 bytes long.
 Data: <&#184;e&#211; &#158;           > B8 65 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019E9DD28E40, 16 bytes long.
 Data: < e&#211; &#158;           > 90 65 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019E9DD2E4C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000019E9DD28940, 16 bytes long.
 Data: <he&#211; &#158;           > 68 65 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019E9DD28DA0, 16 bytes long.
 Data: <@e&#211; &#158;           > 40 65 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019E9DD28D00, 16 bytes long.
 Data: < e&#211; &#158;           > 18 65 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019E9DD29340, 16 bytes long.
 Data: <&#240;d&#211; &#158;           > F0 64 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019E9DD2F920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000019E9DD28C60, 16 bytes long.
 Data: < _&#209; &#158;           > 98 5F D1 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019E9DD2DF20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000019E9DD28C10, 16 bytes long.
 Data: <p_&#209; &#158;           > 70 5F D1 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019E9DD28D50, 16 bytes long.
 Data: <H_&#209; &#158;           > 48 5F D1 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019E9DD28800, 16 bytes long.
 Data: < _&#209; &#158;           > 20 5F D1 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019E9DD292F0, 16 bytes long.
 Data: <&#248;^&#209; &#158;           > F8 5E D1 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019E9DD31A70, 16 bytes long.
 Data: <&#208;^&#209; &#158;           > D0 5E D1 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019E9DD31700, 16 bytes long.
 Data: <&#168;^&#209; &#158;           > A8 5E D1 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019E9DD2DDA0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{269} normal block at 0x0000019E9DD31610, 16 bytes long.
 Data: < ^&#209; &#158;           > 80 5E D1 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019E9DD15E80, 320 bytes long.
 Data: <  &#211; &#158;   &#160;&#221;&#210; &#158;   > 10 16 D3 9D 9E 01 00 00 A0 DD D2 9D 9E 01 00 00 
{267} normal block at 0x0000019E9DD31520, 16 bytes long.
 Data: <&#208;d&#211; &#158;           > D0 64 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019E9DD314D0, 16 bytes long.
 Data: <&#168;d&#211; &#158;           > A8 64 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019E9DD2DEC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000019E9DD319D0, 16 bytes long.
 Data: < d&#211; &#158;           > 80 64 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019E9DD2E160, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000019E9DD316B0, 16 bytes long.
 Data: <&#200;c&#211; &#158;           > C8 63 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019E9DD318E0, 16 bytes long.
 Data: <&#160;c&#211; &#158;           > A0 63 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019E9DD315C0, 16 bytes long.
 Data: <xc&#211; &#158;           > 78 63 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019E9DD31750, 16 bytes long.
 Data: <Pc&#211; &#158;           > 50 63 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019E9DD317A0, 16 bytes long.
 Data: <(c&#211; &#158;           > 28 63 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019E9DD31430, 16 bytes long.
 Data: < c&#211; &#158;           > 00 63 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019E9DD317F0, 16 bytes long.
 Data: <&#176;&#248;&#210; &#158;           > B0 F8 D2 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000019E9DD2F8B0, 40 bytes long.
 Data: <&#240; &#211; &#158;   @&#222;&#158;&#159;&#158;   > F0 17 D3 9D 9E 01 00 00 40 DE 9E 9F 9E 01 00 00 
{253} normal block at 0x0000019E9DD31930, 16 bytes long.
 Data: <&#224;b&#211; &#158;           > E0 62 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000019E9DD31840, 16 bytes long.
 Data: <&#184;b&#211; &#158;           > B8 62 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000019E9DD2DA40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000019E9DD31B60, 16 bytes long.
 Data: < b&#211; &#158;           > 90 62 D3 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000019E9DD36290, 992 bytes long.
 Data: <` &#211; &#158;   @&#218;&#210; &#158;   > 60 1B D3 9D 9E 01 00 00 40 DA D2 9D 9E 01 00 00 
{85} normal block at 0x0000019E9DD2E400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000019E9DD29660, 16 bytes long.
 Data: <&#208;&#247;&#210; &#158;           > D0 F7 D2 9D 9E 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000019E9DD2F7D0, 40 bytes long.
 Data: <`&#150;&#210; &#158;    &#228;&#210; &#158;   > 60 96 D2 9D 9E 01 00 00 00 E4 D2 9D 9E 01 00 00 
{62} normal block at 0x0000019E9DD289E0, 16 bytes long.
 Data: < &#234;&#137;q&#246;           > 80 EA 89 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019E9DD28850, 16 bytes long.
 Data: <@&#233;&#137;q&#246;           > 40 E9 89 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019E9DD28990, 16 bytes long.
 Data: <&#248;W&#134;q&#246;           > F8 57 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019E9DD290C0, 16 bytes long.
 Data: <&#216;W&#134;q&#246;           > D8 57 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019E9DD288F0, 16 bytes long.
 Data: <P &#134;q&#246;           > 50 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019E9DD29070, 16 bytes long.
 Data: <0 &#134;q&#246;           > 30 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000019E9DD296B0, 16 bytes long.
 Data: <&#224; &#134;q&#246;           > E0 02 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000019E9DD294D0, 16 bytes long.
 Data: <  &#134;q&#246;           > 10 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000019E9DD29610, 16 bytes long.
 Data: <p &#134;q&#246;           > 70 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000019E9DD28AD0, 16 bytes long.
 Data: < &#192;&#132;q&#246;           > 18 C0 84 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra