Task 38580528

Name JNK1_A04_A12_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND6236_0
Workunit 31545270
Created 11 Dec 2025, 16:04:18 UTC
Sent 11 Dec 2025, 16:04:27 UTC
Report deadline 16 Dec 2025, 16:04:27 UTC
Received 12 Dec 2025, 1:24:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 9 hours 10 min 55 sec
CPU time 8 hours 36 min 1 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 670.06 MB
Peak swap size 5.24 GB
Peak disk usage 4.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:10:39 (2820): wrapper (7.9.26016): starting
08:10:39 (2820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A12_0.pdb
QB_A04_A12_0.xml
QB_A04_A12_equil.pdb
QB_A04_A12.inpcrd
QB_A04_A12_input.yaml
QB_A04_A12_mdlambda.pdb
QB_A04_A12_min.pdb
QB_A04_A12_npt.pdb
QB_A04_A12_out_merged_nowater.pdb
QB_A04_A12.pdb
QB_A04_A12.prmtop
QB_A04_A12_sys.xml
QB_A04_A12_therm.pdb
run.bat
run.sh
08:10:42 (2820): Library/usr/bin/tar.exe exited; CPU time 133.500000
08:10:42 (2820): 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
17:20:19 (2820): C:/Windows/system32/cmd.exe exited; CPU time 30828.078125
17:20:19 (2820): 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: 472436463 bytes.
Dumping objects ->
{3835215} normal block at 0x00000214F20674A0, 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 0x00000214F2066C50, 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 0x00000214F2066E10, 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 0x00000214F2066F60, 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 0x00000214F2067270, 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 0x00000214F3BFD480, 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 0x00000214F203ED40, 8 bytes long.
 Data: <   &#242;    > 00 00 01 F2 14 02 00 00 
{3833943} normal block at 0x00000214F203EF70, 8 bytes long.
 Data: < m&#201;&#243;    > 10 6D C9 F3 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000214F2040920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000214F2026000, 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 0x00000214F2036420, 16 bytes long.
 Data: < . &#242;            > 18 2E 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000214F20363D0, 16 bytes long.
 Data: <&#240;- &#242;            > F0 2D 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000214F203AFA0, 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 0x00000214F2036330, 16 bytes long.
 Data: <&#200;- &#242;            > C8 2D 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000214F20362E0, 16 bytes long.
 Data: <&#160;- &#242;            > A0 2D 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000214F2036560, 16 bytes long.
 Data: <x- &#242;            > 78 2D 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000214F2036240, 16 bytes long.
 Data: <P- &#242;            > 50 2D 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000214F203D110, 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 0x00000214F2036510, 16 bytes long.
 Data: < _ &#242;            > 98 5F 02 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000214F203AEE0, 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 0x00000214F2036B00, 16 bytes long.
 Data: <p_ &#242;            > 70 5F 02 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000214F2036470, 16 bytes long.
 Data: <H_ &#242;            > 48 5F 02 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000214F2036AB0, 16 bytes long.
 Data: < _ &#242;            > 20 5F 02 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000214F20361F0, 16 bytes long.
 Data: <&#248;^ &#242;            > F8 5E 02 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000214F203EB60, 16 bytes long.
 Data: <&#208;^ &#242;            > D0 5E 02 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000214F203EB10, 16 bytes long.
 Data: <&#168;^ &#242;            > A8 5E 02 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000214F203BA20, 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 0x00000214F203EAC0, 16 bytes long.
 Data: < ^ &#242;            > 80 5E 02 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000214F2025E80, 320 bytes long.
 Data: <&#192;&#234; &#242;     &#186; &#242;    > C0 EA 03 F2 14 02 00 00 20 BA 03 F2 14 02 00 00 
{267} normal block at 0x00000214F203EA20, 16 bytes long.
 Data: <0- &#242;            > 30 2D 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000214F203EE80, 16 bytes long.
 Data: < - &#242;            > 08 2D 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000214F203B600, 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 0x00000214F203EC50, 16 bytes long.
 Data: <&#224;, &#242;            > E0 2C 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000214F203AF40, 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 0x00000214F203EE30, 16 bytes long.
 Data: <(, &#242;            > 28 2C 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000214F203E9D0, 16 bytes long.
 Data: < , &#242;            > 00 2C 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000214F203E980, 16 bytes long.
 Data: <&#216;+ &#242;            > D8 2B 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000214F203EF20, 16 bytes long.
 Data: <&#176;+ &#242;            > B0 2B 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000214F203ECF0, 16 bytes long.
 Data: < + &#242;            > 88 2B 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000214F203ECA0, 16 bytes long.
 Data: <`+ &#242;            > 60 2B 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000214F203EDE0, 16 bytes long.
 Data: < &#205; &#242;            > 90 CD 03 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000214F203CD90, 40 bytes long.
 Data: <&#224;&#237; &#242;     &#212;&#191;&#243;    > E0 ED 03 F2 14 02 00 00 80 D4 BF F3 14 02 00 00 
{253} normal block at 0x00000214F203E8E0, 16 bytes long.
 Data: <@+ &#242;            > 40 2B 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000214F203EC00, 16 bytes long.
 Data: < + &#242;            > 18 2B 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000214F203B840, 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 0x00000214F203EFC0, 16 bytes long.
 Data: <&#240;* &#242;            > F0 2A 04 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000214F2042AF0, 992 bytes long.
 Data: <&#192;&#239; &#242;    @&#184; &#242;    > C0 EF 03 F2 14 02 00 00 40 B8 03 F2 14 02 00 00 
{85} normal block at 0x00000214F203B3C0, 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 0x00000214F2036F10, 16 bytes long.
 Data: <`&#203; &#242;            > 60 CB 03 F2 14 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000214F203CB60, 40 bytes long.
 Data: < o &#242;    &#192;&#179; &#242;    > 10 6F 03 F2 14 02 00 00 C0 B3 03 F2 14 02 00 00 
{62} normal block at 0x00000214F2036B50, 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 0x00000214F2036DD0, 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 0x00000214F20361A0, 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 0x00000214F2036D80, 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 0x00000214F2036790, 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 0x00000214F2036A60, 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 0x00000214F2036BF0, 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 0x00000214F2036C40, 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 0x00000214F2036CE0, 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 0x00000214F2036150, 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>
]]>


©2025 Universitat Pompeu Fabra