Task 38582558

Name JNK1_A01_A04_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND3580_0
Workunit 31546858
Created 13 Dec 2025, 7:20:19 UTC
Sent 13 Dec 2025, 7:20:25 UTC
Report deadline 18 Dec 2025, 7:20:25 UTC
Received 13 Dec 2025, 13:43:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647677
Run time 5 hours 32 min 47 sec
CPU time 5 hours 32 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,727.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.68 MB
Peak swap size 9.96 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:11:10 (16140): wrapper (7.9.26016): starting
09:11:10 (16140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A04_0.pdb
QB_A01_A04_0.xml
QB_A01_A04_equil.pdb
QB_A01_A04.inpcrd
QB_A01_A04_input.yaml
QB_A01_A04_mdlambda.pdb
QB_A01_A04_min.pdb
QB_A01_A04_npt.pdb
QB_A01_A04_out_merged_nowater.pdb
QB_A01_A04.pdb
QB_A01_A04.prmtop
QB_A01_A04_sys.xml
QB_A01_A04_therm.pdb
run.bat
run.sh
09:11:11 (16140): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:11:11 (16140): 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\22\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\22\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
14:42:32 (16140): C:/Windows/system32/cmd.exe exited; CPU time 19967.265625
14:42:32 (16140): 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: 298864857 bytes.
Dumping objects ->
{3835287} normal block at 0x0000025D1188D9D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000025D0FB047D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000025D0FB04760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835254} normal block at 0x0000025D0FB04CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000025D0FB04C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835212} normal block at 0x0000025D118D4500, 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) : {3835199} normal block at 0x0000025D0FAFDAD0, 8 bytes long.
 Data: <    ]   > 00 00 02 10 5D 02 00 00 
{3833957} normal block at 0x0000025D0FAFD170, 8 bytes long.
 Data: <`&#213;&#174; ]   > 60 D5 AE 0F 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000025D0FAF1350, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025D0FAF2100, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000025D0FB05670, 16 bytes long.
 Data: <&#232;e&#176; ]           > E8 65 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025D0FB05D00, 16 bytes long.
 Data: <&#192;e&#176; ]           > C0 65 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025D0FB00B30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000025D0FB059E0, 16 bytes long.
 Data: < e&#176; ]           > 98 65 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025D0FB05800, 16 bytes long.
 Data: <pe&#176; ]           > 70 65 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025D0FB05990, 16 bytes long.
 Data: <He&#176; ]           > 48 65 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025D0FB05C10, 16 bytes long.
 Data: < e&#176; ]           > 20 65 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025D0FB04D10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000025D0FB05BC0, 16 bytes long.
 Data: < &#179;&#174; ]           > 18 B3 AE 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025D0FB015B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000025D0FB05A80, 16 bytes long.
 Data: <&#240;&#178;&#174; ]           > F0 B2 AE 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025D0FB05940, 16 bytes long.
 Data: <&#200;&#178;&#174; ]           > C8 B2 AE 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025D0FB061B0, 16 bytes long.
 Data: <&#160;&#178;&#174; ]           > A0 B2 AE 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025D0FB05530, 16 bytes long.
 Data: <x&#178;&#174; ]           > 78 B2 AE 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025D0FB05D50, 16 bytes long.
 Data: <P&#178;&#174; ]           > 50 B2 AE 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025D0FB05710, 16 bytes long.
 Data: <(&#178;&#174; ]           > 28 B2 AE 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025D0FB01550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000025D0FB05DF0, 16 bytes long.
 Data: < &#178;&#174; ]           > 00 B2 AE 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025D0FAEB200, 320 bytes long.
 Data: <&#240;]&#176; ]   P &#176; ]   > F0 5D B0 0F 5D 02 00 00 50 15 B0 0F 5D 02 00 00 
{274} normal block at 0x0000025D0FB05CB0, 16 bytes long.
 Data: < e&#176; ]           > 00 65 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025D0FB053F0, 16 bytes long.
 Data: <&#216;d&#176; ]           > D8 64 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025D0FB00890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000025D0FB05580, 16 bytes long.
 Data: <&#176;d&#176; ]           > B0 64 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025D0FB008F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000025D0FB05300, 16 bytes long.
 Data: <&#248;c&#176; ]           > F8 63 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025D0FB058A0, 16 bytes long.
 Data: <&#208;c&#176; ]           > D0 63 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025D0FB05850, 16 bytes long.
 Data: <&#168;c&#176; ]           > A8 63 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025D0FB06110, 16 bytes long.
 Data: < c&#176; ]           > 80 63 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025D0FB053A0, 16 bytes long.
 Data: <Xc&#176; ]           > 58 63 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025D0FB06070, 16 bytes long.
 Data: <0c&#176; ]           > 30 63 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025D0FB060C0, 16 bytes long.
 Data: <&#176;H&#176; ]           > B0 48 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025D0FB048B0, 40 bytes long.
 Data: <&#192;`&#176; ]    E  ]   > C0 60 B0 0F 5D 02 00 00 00 45 8D 11 5D 02 00 00 
{260} normal block at 0x0000025D0FB05AD0, 16 bytes long.
 Data: < c&#176; ]           > 10 63 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025D0FB06250, 16 bytes long.
 Data: <&#232;b&#176; ]           > E8 62 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025D0FB01670, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000025D0FB055D0, 16 bytes long.
 Data: <&#192;b&#176; ]           > C0 62 B0 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025D0FB062C0, 992 bytes long.
 Data: <&#208;U&#176; ]   p &#176; ]   > D0 55 B0 0F 5D 02 00 00 70 16 B0 0F 5D 02 00 00 
{92} normal block at 0x0000025D0FB00950, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000025D0FAFDE90, 16 bytes long.
 Data: < &#218;&#174; ]           > 20 DA AE 0F 5D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000025D0FAEDA20, 40 bytes long.
 Data: < &#222;&#175; ]   P	&#176; ]   > 90 DE AF 0F 5D 02 00 00 50 09 B0 0F 5D 02 00 00 
{69} normal block at 0x0000025D0FAFD3A0, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 15 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025D0FAFD0D0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 15 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025D0FAFCF90, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025D0FAFD940, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025D0FAFD8F0, 16 bytes long.
 Data: <P   &#247;           > 50 04 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025D0FAFD030, 16 bytes long.
 Data: <0   &#247;           > 30 04 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025D0FAFCFE0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025D0FAFD1C0, 16 bytes long.
 Data: <    &#247;           > 10 04 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025D0FAFD7B0, 16 bytes long.
 Data: <p   &#247;           > 70 04 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025D0FAFD080, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 10 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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