Task 38584753

Name JNK1_A30_A37_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND3612_0
Workunit 31548272
Created 17 Dec 2025, 23:30:27 UTC
Sent 17 Dec 2025, 23:30:30 UTC
Report deadline 22 Dec 2025, 23:30:30 UTC
Received 18 Dec 2025, 2:48:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643791
Run time 3 hours 14 min 26 sec
CPU time 2 hours 57 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,583.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 651.72 MB
Peak swap size 13.15 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:33:53 (45724): wrapper (7.9.26016): starting
16:33:53 (45724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A37_0.pdb
QB_A30_A37_0.xml
QB_A30_A37_equil.pdb
QB_A30_A37.inpcrd
QB_A30_A37_input.yaml
QB_A30_A37_mdlambda.pdb
QB_A30_A37_min.pdb
QB_A30_A37_npt.pdb
QB_A30_A37_out_merged_nowater.pdb
QB_A30_A37.pdb
QB_A30_A37.prmtop
QB_A30_A37_sys.xml
QB_A30_A37_therm.pdb
run.bat
run.sh
16:33:55 (45724): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:33:55 (45724): 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\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 'C:\ProgramData\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:47:22 (45724): C:/Windows/system32/cmd.exe exited; CPU time 10630.906250
19:47:22 (45724): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 258922077 bytes.
Dumping objects ->
{3835189} normal block at 0x000002AEB3097930, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000002AEB3097A80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x000002AEB3097700, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835156} normal block at 0x000002AEB3097690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000002AEB30978C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835114} normal block at 0x000002AEB4ED4E80, 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) : {3835101} normal block at 0x000002AEB308F230, 8 bytes long.
 Data: <   &#179;&#174;   > 00 00 01 B3 AE 02 00 00 
{3833945} normal block at 0x000002AEB308E880, 8 bytes long.
 Data: < &#228; &#179;&#174;   > 80 E4 0B B3 AE 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002AEB30822F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AEB3083B90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002AEB30969E0, 16 bytes long.
 Data: < s	&#179;&#174;           > 18 73 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AEB30965D0, 16 bytes long.
 Data: <&#240;r	&#179;&#174;           > F0 72 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AEB3092280, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002AEB3096E90, 16 bytes long.
 Data: <&#200;r	&#179;&#174;           > C8 72 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AEB3096B20, 16 bytes long.
 Data: <&#160;r	&#179;&#174;           > A0 72 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AEB3096940, 16 bytes long.
 Data: <xr	&#179;&#174;           > 78 72 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AEB30968F0, 16 bytes long.
 Data: <Pr	&#179;&#174;           > 50 72 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AEB30979A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002AEB30962B0, 16 bytes long.
 Data: <8  &#179;&#174;           > 38 11 08 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AEB30920A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002AEB3096580, 16 bytes long.
 Data: <   &#179;&#174;           > 10 11 08 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AEB3096260, 16 bytes long.
 Data: <&#232;  &#179;&#174;           > E8 10 08 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AEB30968A0, 16 bytes long.
 Data: <&#192;  &#179;&#174;           > C0 10 08 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AEB3096F30, 16 bytes long.
 Data: <   &#179;&#174;           > 98 10 08 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AEB30964E0, 16 bytes long.
 Data: <p  &#179;&#174;           > 70 10 08 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AEB3096210, 16 bytes long.
 Data: <H  &#179;&#174;           > 48 10 08 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AEB30928E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002AEB30963F0, 16 bytes long.
 Data: <   &#179;&#174;           > 20 10 08 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AEB3081020, 320 bytes long.
 Data: <&#240;c	&#179;&#174;   &#224;(	&#179;&#174;   > F0 63 09 B3 AE 02 00 00 E0 28 09 B3 AE 02 00 00 
{268} normal block at 0x000002AEB3096760, 16 bytes long.
 Data: <0r	&#179;&#174;           > 30 72 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AEB3096E40, 16 bytes long.
 Data: < r	&#179;&#174;           > 08 72 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AEB30929A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002AEB3096620, 16 bytes long.
 Data: <&#224;q	&#179;&#174;           > E0 71 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AEB3092BE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002AEB30966C0, 16 bytes long.
 Data: <(q	&#179;&#174;           > 28 71 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AEB30963A0, 16 bytes long.
 Data: < q	&#179;&#174;           > 00 71 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AEB3096530, 16 bytes long.
 Data: <&#216;p	&#179;&#174;           > D8 70 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AEB3096710, 16 bytes long.
 Data: <&#176;p	&#179;&#174;           > B0 70 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AEB30960D0, 16 bytes long.
 Data: < p	&#179;&#174;           > 88 70 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AEB3096080, 16 bytes long.
 Data: <`p	&#179;&#174;           > 60 70 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002AEB3096AD0, 16 bytes long.
 Data: <&#240;  &#179;&#174;           > F0 19 08 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002AEB30819F0, 40 bytes long.
 Data: <&#208;j	&#179;&#174;    N&#237;&#180;&#174;   > D0 6A 09 B3 AE 02 00 00 80 4E ED B4 AE 02 00 00 
{254} normal block at 0x000002AEB30961C0, 16 bytes long.
 Data: <@p	&#179;&#174;           > 40 70 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002AEB3096DF0, 16 bytes long.
 Data: < p	&#179;&#174;           > 18 70 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002AEB3091F20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002AEB3096B70, 16 bytes long.
 Data: <&#240;o	&#179;&#174;           > F0 6F 09 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002AEB3096FF0, 992 bytes long.
 Data: <pk	&#179;&#174;     	&#179;&#174;   > 70 6B 09 B3 AE 02 00 00 20 1F 09 B3 AE 02 00 00 
{86} normal block at 0x000002AEB3091E00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002AEB308F1E0, 16 bytes long.
 Data: < &#207; &#179;&#174;           > 00 CF 07 B3 AE 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002AEB307CF00, 40 bytes long.
 Data: <&#224;&#241; &#179;&#174;     	&#179;&#174;   > E0 F1 08 B3 AE 02 00 00 00 1E 09 B3 AE 02 00 00 
{63} normal block at 0x000002AEB308E740, 16 bytes long.
 Data: < &#234;&#149;"&#246;           > 80 EA 95 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AEB308EF10, 16 bytes long.
 Data: <@&#233;&#149;"&#246;           > 40 E9 95 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AEB308F050, 16 bytes long.
 Data: <&#248;W&#146;"&#246;           > F8 57 92 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002AEB308EBA0, 16 bytes long.
 Data: <&#216;W&#146;"&#246;           > D8 57 92 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002AEB308EE70, 16 bytes long.
 Data: <P &#146;"&#246;           > 50 04 92 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002AEB308EC90, 16 bytes long.
 Data: <0 &#146;"&#246;           > 30 04 92 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002AEB308F140, 16 bytes long.
 Data: <&#224; &#146;"&#246;           > E0 02 92 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002AEB308E8D0, 16 bytes long.
 Data: <  &#146;"&#246;           > 10 04 92 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002AEB308E790, 16 bytes long.
 Data: <p &#146;"&#246;           > 70 04 92 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002AEB308EDD0, 16 bytes long.
 Data: < &#192; "&#246;           > 18 C0 90 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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