Task 38584257

Name JNK1_A21_A33_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND2145_1
Workunit 31545407
Created 16 Dec 2025, 19:53:49 UTC
Sent 16 Dec 2025, 19:53:52 UTC
Report deadline 21 Dec 2025, 19:53:52 UTC
Received 17 Dec 2025, 22:24:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606123
Run time 5 hours 56 min 59 sec
CPU time 5 hours 56 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,298.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.80 MB
Peak swap size 9.74 GB
Peak disk usage 3.55 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:44:19 (17068): wrapper (7.9.26016): starting
18:44:19 (17068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A33_0.pdb
QB_A21_A33_0.xml
QB_A21_A33_equil.pdb
QB_A21_A33.inpcrd
QB_A21_A33_input.yaml
QB_A21_A33_mdlambda.pdb
QB_A21_A33_min.pdb
QB_A21_A33_npt.pdb
QB_A21_A33_out_merged_nowater.pdb
QB_A21_A33.pdb
QB_A21_A33.prmtop
QB_A21_A33_sys.xml
QB_A21_A33_therm.pdb
run.bat
run.sh
18:44:21 (17068): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:44:21 (17068): 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\2\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\2\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
00:23:07 (17068): C:/Windows/system32/cmd.exe exited; CPU time 21419.531250
00:23:07 (17068): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 309477807 bytes.
Dumping objects ->
{3835331} normal block at 0x0000013A788831F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x0000013A788836C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x0000013A78882F50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835298} normal block at 0x0000013A788837A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000013A78883A40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835256} normal block at 0x0000013A7A519810, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x0000013A7A4A0200, 180 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) : {3835242} normal block at 0x0000013A78856300, 8 bytes long.
 Data: <  (z:   > 00 00 28 7A 3A 01 00 00 
{3834589} normal block at 0x0000013A7A4A0B60, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000013A788556D0, 8 bytes long.
 Data: <0&#228;&#147;x:   > 30 E4 93 78 3A 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000013A7885E690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013A7885F710, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000013A7885FC20, 16 bytes long.
 Data: <&#168; &#134;x:           > A8 0C 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013A7885FD60, 16 bytes long.
 Data: <&#128; &#134;x:           > 80 0C 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013A7885A4F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000013A7885FD10, 16 bytes long.
 Data: <X &#134;x:           > 58 0C 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013A78860210, 16 bytes long.
 Data: <0 &#134;x:           > 30 0C 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013A7885FF90, 16 bytes long.
 Data: <  &#134;x:           > 08 0C 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013A7885FBD0, 16 bytes long.
 Data: <&#224; &#134;x:           > E0 0B 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013A78858880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000013A78860260, 16 bytes long.
 Data: <&#168;&#246;&#133;x:           > A8 F6 85 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013A7885ABB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000013A7885FF40, 16 bytes long.
 Data: <&#128;&#246;&#133;x:           > 80 F6 85 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013A7885FB30, 16 bytes long.
 Data: <X&#246;&#133;x:           > 58 F6 85 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013A7885FAE0, 16 bytes long.
 Data: <0&#246;&#133;x:           > 30 F6 85 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013A78860120, 16 bytes long.
 Data: < &#246;&#133;x:           > 08 F6 85 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013A7885F810, 16 bytes long.
 Data: <&#224;&#245;&#133;x:           > E0 F5 85 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013A7885FA90, 16 bytes long.
 Data: <&#184;&#245;&#133;x:           > B8 F5 85 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013A7885A3D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000013A7885FEF0, 16 bytes long.
 Data: <&#144;&#245;&#133;x:           > 90 F5 85 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013A7885F590, 320 bytes long.
 Data: <&#240;&#254;&#133;x:   &#208;&#163;&#133;x:   > F0 FE 85 78 3A 01 00 00 D0 A3 85 78 3A 01 00 00 
{272} normal block at 0x0000013A78860760, 16 bytes long.
 Data: <&#192; &#134;x:           > C0 0B 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013A7885FEA0, 16 bytes long.
 Data: <  &#134;x:           > 98 0B 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013A7885A550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000013A78860710, 16 bytes long.
 Data: <p &#134;x:           > 70 0B 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013A7885A490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000013A788600D0, 16 bytes long.
 Data: <&#184; &#134;x:           > B8 0A 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013A788606C0, 16 bytes long.
 Data: <&#144; &#134;x:           > 90 0A 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013A78860670, 16 bytes long.
 Data: <h &#134;x:           > 68 0A 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013A7885FC70, 16 bytes long.
 Data: <@ &#134;x:           > 40 0A 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013A78860620, 16 bytes long.
 Data: <  &#134;x:           > 18 0A 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013A788601C0, 16 bytes long.
 Data: <&#240;	&#134;x:           > F0 09 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013A78860530, 16 bytes long.
 Data: < &#133;&#133;x:           > 00 85 85 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013A78858500, 40 bytes long.
 Data: <0 &#134;x:     Qz:   > 30 05 86 78 3A 01 00 00 10 98 51 7A 3A 01 00 00 
{258} normal block at 0x0000013A7885FCC0, 16 bytes long.
 Data: <&#208;	&#134;x:           > D0 09 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000013A7885FA40, 16 bytes long.
 Data: <&#168;	&#134;x:           > A8 09 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000013A7885A370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000013A7885FE50, 16 bytes long.
 Data: <&#128;	&#134;x:           > 80 09 86 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000013A78860980, 992 bytes long.
 Data: <P&#254;&#133;x:   p&#163;&#133;x:   > 50 FE 85 78 3A 01 00 00 70 A3 85 78 3A 01 00 00 
{90} normal block at 0x0000013A7885A2B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000013A78855C70, 16 bytes long.
 Data: <&#192;&#134;&#133;x:           > C0 86 85 78 3A 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000013A788586C0, 40 bytes long.
 Data: <p\&#133;x:   &#176;&#162;&#133;x:   > 70 5C 85 78 3A 01 00 00 B0 A2 85 78 3A 01 00 00 
{67} normal block at 0x0000013A78855C20, 16 bytes long.
 Data: <&#128;&#234;&#243;$&#246;           > 80 EA F3 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013A78856080, 16 bytes long.
 Data: <@&#233;&#243;$&#246;           > 40 E9 F3 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013A788565D0, 16 bytes long.
 Data: <&#248;W&#240;$&#246;           > F8 57 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013A78856580, 16 bytes long.
 Data: <&#216;W&#240;$&#246;           > D8 57 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013A78855B30, 16 bytes long.
 Data: <P &#240;$&#246;           > 50 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013A78856530, 16 bytes long.
 Data: <0 &#240;$&#246;           > 30 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013A78856030, 16 bytes long.
 Data: <&#224; &#240;$&#246;           > E0 02 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013A788564E0, 16 bytes long.
 Data: <  &#240;$&#246;           > 10 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000013A788563F0, 16 bytes long.
 Data: <p &#240;$&#246;           > 70 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000013A78855AE0, 16 bytes long.
 Data: < &#192;&#238;$&#246;           > 18 C0 EE 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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