Task 38601301

Name JNK1_A13_A15_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1-2-6-RND2543_1
Workunit 31555895
Created 9 Apr 2026, 12:28:29 UTC
Sent 9 Apr 2026, 12:28:30 UTC
Report deadline 14 Apr 2026, 12:28:30 UTC
Received 9 Apr 2026, 17:21:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 4 hours 51 min 45 sec
CPU time 4 hours 25 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.99 MB
Peak swap size 13.04 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:29:48 (14208): wrapper (7.9.26016): starting
05:29:48 (14208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A15_0.pdb
QB_A13_A15_0.xml
QB_A13_A15.inpcrd
QB_A13_A15_input.yaml
QB_A13_A15.pdb
QB_A13_A15.prmtop
QB_A13_A15_sys.xml
run.bat
run.sh
05:29:50 (14208): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:29:50 (14208): 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
10:20:24 (14208): C:/Windows/system32/cmd.exe exited; CPU time 15956.718750
10:20:24 (14208): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 219680345 bytes.
Dumping objects ->
{3835316} normal block at 0x000002474FE95370, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x000002474FE956F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000002474FE95300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x000002474FE95680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000002474FE95290, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x0000024751AFAD90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000024751B0F230, 102 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) : {3835227} normal block at 0x000002474FE8DCF0, 8 bytes long.
 Data: <   QG   > 00 00 81 51 47 02 00 00 
{3834576} normal block at 0x0000024751B0ECB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002474FE8DDE0, 8 bytes long.
 Data: <@&#216;&#231;OG   > 40 D8 E7 4F 47 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002474FE814F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002474FE82110, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002474FE961F0, 16 bytes long.
 Data: <&#200;k&#233;OG           > C8 6B E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002474FE95F70, 16 bytes long.
 Data: <&#160;k&#233;OG           > A0 6B E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002474FE90D70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002474FE95ED0, 16 bytes long.
 Data: <xk&#233;OG           > 78 6B E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002474FE95E80, 16 bytes long.
 Data: <Pk&#233;OG           > 50 6B E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002474FE95930, 16 bytes long.
 Data: <(k&#233;OG           > 28 6B E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002474FE95DE0, 16 bytes long.
 Data: < k&#233;OG           > 00 6B E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002474FE953E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002474FE96240, 16 bytes long.
 Data: < &#243;&#231;OG           > 98 F3 E7 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002474FE916D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002474FE96740, 16 bytes long.
 Data: <p&#243;&#231;OG           > 70 F3 E7 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002474FE95D90, 16 bytes long.
 Data: <H&#243;&#231;OG           > 48 F3 E7 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002474FE95E30, 16 bytes long.
 Data: < &#243;&#231;OG           > 20 F3 E7 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002474FE95FC0, 16 bytes long.
 Data: <&#248;&#242;&#231;OG           > F8 F2 E7 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002474FE95D40, 16 bytes long.
 Data: <&#208;&#242;&#231;OG           > D0 F2 E7 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002474FE965B0, 16 bytes long.
 Data: <&#168;&#242;&#231;OG           > A8 F2 E7 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002474FE914F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002474FE958E0, 16 bytes long.
 Data: < &#242;&#231;OG           > 80 F2 E7 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002474FE7F280, 320 bytes long.
 Data: <&#224;X&#233;OG   &#240; &#233;OG   > E0 58 E9 4F 47 02 00 00 F0 14 E9 4F 47 02 00 00 
{275} normal block at 0x000002474FE959D0, 16 bytes long.
 Data: <&#224;j&#233;OG           > E0 6A E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002474FE95CA0, 16 bytes long.
 Data: <&#184;j&#233;OG           > B8 6A E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002474FE90D10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002474FE95BB0, 16 bytes long.
 Data: < j&#233;OG           > 90 6A E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002474FE91250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002474FE95B60, 16 bytes long.
 Data: <&#216;i&#233;OG           > D8 69 E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002474FE95CF0, 16 bytes long.
 Data: <&#176;i&#233;OG           > B0 69 E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002474FE95C50, 16 bytes long.
 Data: < i&#233;OG           > 88 69 E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002474FE96510, 16 bytes long.
 Data: <`i&#233;OG           > 60 69 E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002474FE96830, 16 bytes long.
 Data: <8i&#233;OG           > 38 69 E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002474FE95980, 16 bytes long.
 Data: < i&#233;OG           > 10 69 E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002474FE95B10, 16 bytes long.
 Data: <0U&#233;OG           > 30 55 E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002474FE95530, 40 bytes long.
 Data: < [&#233;OG    &#173;&#175;QG   > 10 5B E9 4F 47 02 00 00 90 AD AF 51 47 02 00 00 
{261} normal block at 0x000002474FE963D0, 16 bytes long.
 Data: <&#240;h&#233;OG           > F0 68 E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002474FE95AC0, 16 bytes long.
 Data: <&#200;h&#233;OG           > C8 68 E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002474FE91A90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002474FE967E0, 16 bytes long.
 Data: <&#160;h&#233;OG           > A0 68 E9 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002474FE968A0, 992 bytes long.
 Data: <&#224;g&#233;OG     &#233;OG   > E0 67 E9 4F 47 02 00 00 90 1A E9 4F 47 02 00 00 
{93} normal block at 0x000002474FE91670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002474FE8D390, 16 bytes long.
 Data: <0&#230;&#231;OG           > 30 E6 E7 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002474FE7E630, 40 bytes long.
 Data: < &#211;&#232;OG   p &#233;OG   > 90 D3 E8 4F 47 02 00 00 70 16 E9 4F 47 02 00 00 
{70} normal block at 0x000002474FE8DC00, 16 bytes long.
 Data: < &#234;f&#252;&#247;           > 80 EA 66 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002474FE8DF20, 16 bytes long.
 Data: <@&#233;f&#252;&#247;           > 40 E9 66 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002474FE8DBB0, 16 bytes long.
 Data: <&#248;Wc&#252;&#247;           > F8 57 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002474FE8D660, 16 bytes long.
 Data: <&#216;Wc&#252;&#247;           > D8 57 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002474FE8DED0, 16 bytes long.
 Data: <P c&#252;&#247;           > 50 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002474FE8D6B0, 16 bytes long.
 Data: <0 c&#252;&#247;           > 30 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002474FE8DB60, 16 bytes long.
 Data: <&#224; c&#252;&#247;           > E0 02 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002474FE8DAC0, 16 bytes long.
 Data: <  c&#252;&#247;           > 10 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002474FE8DA70, 16 bytes long.
 Data: <p c&#252;&#247;           > 70 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002474FE8DA20, 16 bytes long.
 Data: < &#192;a&#252;&#247;           > 18 C0 61 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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