Task 38583755

Name JNK1_A38_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND6007_0
Workunit 31547808
Created 14 Dec 2025, 15:26:57 UTC
Sent 14 Dec 2025, 15:27:04 UTC
Report deadline 19 Dec 2025, 15:27:04 UTC
Received 18 Dec 2025, 21:05:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622656
Run time 9 hours 32 min 21 sec
CPU time 8 hours 57 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,574.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 621.89 MB
Peak swap size 3.70 GB
Peak disk usage 4.13 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:29:44 (8664): wrapper (7.9.26016): starting
10:29:44 (8664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A37_0.pdb
QB_A38_A37_0.xml
QB_A38_A37_equil.pdb
QB_A38_A37.inpcrd
QB_A38_A37_input.yaml
QB_A38_A37_mdlambda.pdb
QB_A38_A37_min.pdb
QB_A38_A37_npt.pdb
QB_A38_A37_out_merged_nowater.pdb
QB_A38_A37.pdb
QB_A38_A37.prmtop
QB_A38_A37_sys.xml
QB_A38_A37_therm.pdb
run.bat
run.sh
10:29:47 (8664): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:29:47 (8664): 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
20:00:34 (8664): C:/Windows/system32/cmd.exe exited; CPU time 32257.703125
20:00:34 (8664): 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: 520374391 bytes.
Dumping objects ->
{3835224} normal block at 0x000001D00A30C660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001D00A30C820, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001D00A30CAC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x000001D00A30C970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001D008724D40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x000001D00A355540, 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) : {3835136} normal block at 0x000001D00871DE80, 8 bytes long.
 Data: <  &#182; &#208;   > 00 00 B6 08 D0 01 00 00 
{3833965} normal block at 0x000001D00871D390, 8 bytes long.
 Data: <0&#215;p &#208;   > 30 D7 70 08 D0 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001D0087113E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D0087118B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001D008725D20, 16 bytes long.
 Data: <&#248;fr &#208;           > F8 66 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D008725CD0, 16 bytes long.
 Data: <&#208;fr &#208;           > D0 66 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D00871F770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001D008725F00, 16 bytes long.
 Data: <&#168;fr &#208;           > A8 66 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D008725FA0, 16 bytes long.
 Data: < fr &#208;           > 80 66 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D0087259B0, 16 bytes long.
 Data: <Xfr &#208;           > 58 66 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D0087254B0, 16 bytes long.
 Data: <0fr &#208;           > 30 66 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D008724F00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001D0087257D0, 16 bytes long.
 Data: <&#232;&#180;p &#208;           > E8 B4 70 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D00871FC50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001D008725780, 16 bytes long.
 Data: <&#192;&#180;p &#208;           > C0 B4 70 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D008725B40, 16 bytes long.
 Data: < &#180;p &#208;           > 98 B4 70 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D008725960, 16 bytes long.
 Data: <p&#180;p &#208;           > 70 B4 70 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D008725AF0, 16 bytes long.
 Data: <H&#180;p &#208;           > 48 B4 70 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D008725730, 16 bytes long.
 Data: < &#180;p &#208;           > 20 B4 70 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D008725C30, 16 bytes long.
 Data: <&#248;&#179;p &#208;           > F8 B3 70 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D00871FBF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001D0087255F0, 16 bytes long.
 Data: <&#208;&#179;p &#208;           > D0 B3 70 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D00870B3D0, 320 bytes long.
 Data: <&#240;Ur &#208;   &#240;&#251;q &#208;   > F0 55 72 08 D0 01 00 00 F0 FB 71 08 D0 01 00 00 
{278} normal block at 0x000001D008725910, 16 bytes long.
 Data: < fr &#208;           > 10 66 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D008725D70, 16 bytes long.
 Data: <&#232;er &#208;           > E8 65 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D008720190, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001D0087258C0, 16 bytes long.
 Data: <&#192;er &#208;           > C0 65 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D00871F410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001D008726130, 16 bytes long.
 Data: < er &#208;           > 08 65 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D008726090, 16 bytes long.
 Data: <&#224;dr &#208;           > E0 64 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D008725DC0, 16 bytes long.
 Data: <&#184;dr &#208;           > B8 64 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D008725C80, 16 bytes long.
 Data: < dr &#208;           > 90 64 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D008725870, 16 bytes long.
 Data: <hdr &#208;           > 68 64 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D008726040, 16 bytes long.
 Data: <@dr &#208;           > 40 64 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D008725AA0, 16 bytes long.
 Data: < Hr &#208;           > 00 48 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D008724800, 40 bytes long.
 Data: <&#160;Zr &#208;   @U5 &#208;   > A0 5A 72 08 D0 01 00 00 40 55 35 0A D0 01 00 00 
{264} normal block at 0x000001D008726270, 16 bytes long.
 Data: < dr &#208;           > 20 64 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D008725E10, 16 bytes long.
 Data: <&#248;cr &#208;           > F8 63 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D00871F710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001D008725690, 16 bytes long.
 Data: <&#208;cr &#208;           > D0 63 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D0087263D0, 992 bytes long.
 Data: < Vr &#208;    &#247;q &#208;   > 90 56 72 08 D0 01 00 00 10 F7 71 08 D0 01 00 00 
{96} normal block at 0x000001D008720130, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001D00871DAC0, 16 bytes long.
 Data: <PIr &#208;           > 50 49 72 08 D0 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001D008724950, 40 bytes long.
 Data: <&#192;&#218;q &#208;   0 r &#208;   > C0 DA 71 08 D0 01 00 00 30 01 72 08 D0 01 00 00 
{73} normal block at 0x000001D00871D890, 16 bytes long.
 Data: < &#234;&#206;&#156;&#247;           > 80 EA CE 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D00871D520, 16 bytes long.
 Data: <@&#233;&#206;&#156;&#247;           > 40 E9 CE 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D00871D660, 16 bytes long.
 Data: <&#248;W&#203;&#156;&#247;           > F8 57 CB 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D00871D480, 16 bytes long.
 Data: <&#216;W&#203;&#156;&#247;           > D8 57 CB 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D00871D6B0, 16 bytes long.
 Data: <P &#203;&#156;&#247;           > 50 04 CB 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D00871DA70, 16 bytes long.
 Data: <0 &#203;&#156;&#247;           > 30 04 CB 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D00871DCF0, 16 bytes long.
 Data: <&#224; &#203;&#156;&#247;           > E0 02 CB 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D00871DDE0, 16 bytes long.
 Data: <  &#203;&#156;&#247;           > 10 04 CB 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D00871D2F0, 16 bytes long.
 Data: <p &#203;&#156;&#247;           > 70 04 CB 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D00871D7F0, 16 bytes long.
 Data: < &#192;&#201;&#156;&#247;           > 18 C0 C9 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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