Task 38580529

Name JNK1_A09_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND2305_0
Workunit 31545271
Created 11 Dec 2025, 16:04:23 UTC
Sent 11 Dec 2025, 16:04:27 UTC
Report deadline 16 Dec 2025, 16:04:27 UTC
Received 12 Dec 2025, 10:22:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 8 hours 55 min 14 sec
CPU time 8 hours 14 min 38 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 658.11 MB
Peak swap size 5.21 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:25:54 (21236): wrapper (7.9.26016): starting
17:25:54 (21236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37_out_merged_nowater.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
17:25:58 (21236): Library/usr/bin/tar.exe exited; CPU time 0.062500
17:25:58 (21236): 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\7\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\7\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
02:18:46 (21236): C:/Windows/system32/cmd.exe exited; CPU time 29678.375000
02:18:46 (21236): 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: 466925349 bytes.
Dumping objects ->
{3835215} normal block at 0x0000013AB2D703B0, 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 0x0000013AB2D70810, 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 0x0000013AB2D707A0, 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 0x0000013AB2D70E30, 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 0x0000013AB2D70650, 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 0x0000013AB2DED3B0, 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 0x0000013AB116FA30, 8 bytes long.
 Data: <  &#205;&#178;:   > 00 00 CD B2 3A 01 00 00 
{3833943} normal block at 0x0000013AB116FDA0, 8 bytes long.
 Data: <PF&#225;&#178;:   > 50 46 E1 B2 3A 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000013AB1171840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013AB1156000, 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 0x0000013AB1167750, 16 bytes long.
 Data: <&#232;> &#177;:           > E8 3E 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013AB1167700, 16 bytes long.
 Data: <&#192;> &#177;:           > C0 3E 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013AB116CB80, 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 0x0000013AB1167520, 16 bytes long.
 Data: < > &#177;:           > 98 3E 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013AB1167B60, 16 bytes long.
 Data: <p> &#177;:           > 70 3E 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013AB11674D0, 16 bytes long.
 Data: <H> &#177;:           > 48 3E 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013AB1167E30, 16 bytes long.
 Data: < > &#177;:           > 20 3E 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013AB116DD90, 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 0x0000013AB1167430, 16 bytes long.
 Data: < _ &#177;:           > 98 5F 15 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013AB116BDA0, 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 0x0000013AB1167A20, 16 bytes long.
 Data: <p_ &#177;:           > 70 5F 15 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013AB11672A0, 16 bytes long.
 Data: <H_ &#177;:           > 48 5F 15 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013AB1167BB0, 16 bytes long.
 Data: < _ &#177;:           > 20 5F 15 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013AB1167D90, 16 bytes long.
 Data: <&#248;^ &#177;:           > F8 5E 15 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013AB116F850, 16 bytes long.
 Data: <&#208;^ &#177;:           > D0 5E 15 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013AB116FB70, 16 bytes long.
 Data: <&#168;^ &#177;:           > A8 5E 15 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013AB116CB20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000013AB116F800, 16 bytes long.
 Data: < ^ &#177;:           > 80 5E 15 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013AB1155E80, 320 bytes long.
 Data: < &#248; &#177;:    &#203; &#177;:   > 00 F8 16 B1 3A 01 00 00 20 CB 16 B1 3A 01 00 00 
{267} normal block at 0x0000013AB116FC60, 16 bytes long.
 Data: < > &#177;:           > 00 3E 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013AB116FEE0, 16 bytes long.
 Data: <&#216;= &#177;:           > D8 3D 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013AB116CAC0, 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 0x0000013AB116FC10, 16 bytes long.
 Data: <&#176;= &#177;:           > B0 3D 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013AB116C4C0, 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 0x0000013AB116F9E0, 16 bytes long.
 Data: <&#248;< &#177;:           > F8 3C 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013AB116F7B0, 16 bytes long.
 Data: <&#208;< &#177;:           > D0 3C 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013AB116FD50, 16 bytes long.
 Data: <&#168;< &#177;:           > A8 3C 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013AB116FCB0, 16 bytes long.
 Data: < < &#177;:           > 80 3C 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013AB116F990, 16 bytes long.
 Data: <X< &#177;:           > 58 3C 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000013AB116F940, 16 bytes long.
 Data: <0< &#177;:           > 30 3C 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000013AB116FD00, 16 bytes long.
 Data: <`&#219; &#177;:           > 60 DB 16 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000013AB116DB60, 40 bytes long.
 Data: < &#253; &#177;:   &#176;&#211;&#222;&#178;:   > 00 FD 16 B1 3A 01 00 00 B0 D3 DE B2 3A 01 00 00 
{253} normal block at 0x0000013AB116F8A0, 16 bytes long.
 Data: < < &#177;:           > 10 3C 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000013AB116FA80, 16 bytes long.
 Data: <&#232;; &#177;:           > E8 3B 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000013AB116C9A0, 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 0x0000013AB116FE90, 16 bytes long.
 Data: <&#192;; &#177;:           > C0 3B 17 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000013AB1173BC0, 992 bytes long.
 Data: < &#254; &#177;:   &#160;&#201; &#177;:   > 90 FE 16 B1 3A 01 00 00 A0 C9 16 B1 3A 01 00 00 
{85} normal block at 0x0000013AB116C040, 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 0x0000013AB11671B0, 16 bytes long.
 Data: <0&#224; &#177;:           > 30 E0 16 B1 3A 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000013AB116E030, 40 bytes long.
 Data: <&#176;q &#177;:   @&#192; &#177;:   > B0 71 16 B1 3A 01 00 00 40 C0 16 B1 3A 01 00 00 
{62} normal block at 0x0000013AB1167DE0, 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 0x0000013AB1167160, 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 0x0000013AB1167480, 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 0x0000013AB1167020, 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 0x0000013AB1167390, 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 0x0000013AB1167980, 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 0x0000013AB1167340, 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 0x0000013AB11672F0, 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 0x0000013AB1167A70, 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 0x0000013AB1167ED0, 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>
]]>


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