Task 38580624

Name JNK1_A27_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND3058_0
Workunit 31545356
Created 11 Dec 2025, 16:11:29 UTC
Sent 11 Dec 2025, 16:11:34 UTC
Report deadline 16 Dec 2025, 16:11:34 UTC
Received 12 Dec 2025, 12:23:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 10 hours 9 min 58 sec
CPU time 9 hours 23 min 51 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 658.80 MB
Peak swap size 5.23 GB
Peak disk usage 4.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:11:47 (8464): wrapper (7.9.26016): starting
18:11:47 (8464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A37_0.pdb
QB_A27_A37_0.xml
QB_A27_A37_equil.pdb
QB_A27_A37.inpcrd
QB_A27_A37_input.yaml
QB_A27_A37_mdlambda.pdb
QB_A27_A37_min.pdb
QB_A27_A37_npt.pdb
QB_A27_A37.pdb
QB_A27_A37.prmtop
QB_A27_A37_sys.xml
QB_A27_A37_therm.pdb
run.bat
run.sh
18:11:53 (8464): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:11:53 (8464): 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\3\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\3\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
04:18:52 (8464): C:/Windows/system32/cmd.exe exited; CPU time 33831.218750
04:18:52 (8464): 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: 528297111 bytes.
Dumping objects ->
{3835215} normal block at 0x0000017B5E500640, 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 0x0000017B5E500BF0, 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 0x0000017B5E5008E0, 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 0x0000017B5E500800, 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 0x0000017B5E500A30, 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 0x0000017B5E59CD50, 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 0x0000017B5C961960, 8 bytes long.
 Data: <   \{   > 00 00 90 5C 7B 01 00 00 
{3833943} normal block at 0x0000017B5C961870, 8 bytes long.
 Data: < &#232;&#163;\{   > 10 E8 A3 5C 7B 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000017B5C961F40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017B5C94B2D0, 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 0x0000017B5C957880, 16 bytes long.
 Data: <&#232;A&#150;\{           > E8 41 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017B5C957740, 16 bytes long.
 Data: <&#192;A&#150;\{           > C0 41 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017B5C95C070, 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 0x0000017B5C957650, 16 bytes long.
 Data: < A&#150;\{           > 98 41 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017B5C957600, 16 bytes long.
 Data: <pA&#150;\{           > 70 41 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017B5C956D40, 16 bytes long.
 Data: <HA&#150;\{           > 48 41 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017B5C957330, 16 bytes long.
 Data: < A&#150;\{           > 20 41 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017B5C95D6B0, 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 0x0000017B5C956CF0, 16 bytes long.
 Data: < _&#148;\{           > 98 5F 94 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017B5C95BD70, 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 0x0000017B5C956D90, 16 bytes long.
 Data: <p_&#148;\{           > 70 5F 94 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017B5C9575B0, 16 bytes long.
 Data: <H_&#148;\{           > 48 5F 94 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017B5C957560, 16 bytes long.
 Data: < _&#148;\{           > 20 5F 94 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017B5C957AB0, 16 bytes long.
 Data: <&#248;^&#148;\{           > F8 5E 94 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017B5C961B90, 16 bytes long.
 Data: <&#208;^&#148;\{           > D0 5E 94 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017B5C961B40, 16 bytes long.
 Data: <&#168;^&#148;\{           > A8 5E 94 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017B5C95BD10, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{269} normal block at 0x0000017B5C961780, 16 bytes long.
 Data: < ^&#148;\{           > 80 5E 94 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017B5C945E80, 320 bytes long.
 Data: <  &#150;\{    &#189;&#149;\{   > 80 17 96 5C 7B 01 00 00 10 BD 95 5C 7B 01 00 00 
{267} normal block at 0x0000017B5C961690, 16 bytes long.
 Data: < A&#150;\{           > 00 41 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017B5C961640, 16 bytes long.
 Data: <&#216;@&#150;\{           > D8 40 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017B5C95BEF0, 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 0x0000017B5C961730, 16 bytes long.
 Data: <&#176;@&#150;\{           > B0 40 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017B5C95B950, 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 0x0000017B5C9615F0, 16 bytes long.
 Data: <&#248;?&#150;\{           > F8 3F 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017B5C961AF0, 16 bytes long.
 Data: <&#208;?&#150;\{           > D0 3F 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017B5C9617D0, 16 bytes long.
 Data: <&#168;?&#150;\{           > A8 3F 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017B5C961A50, 16 bytes long.
 Data: < ?&#150;\{           > 80 3F 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017B5C961A00, 16 bytes long.
 Data: <X?&#150;\{           > 58 3F 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017B5C961BE0, 16 bytes long.
 Data: <0?&#150;\{           > 30 3F 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017B5C961910, 16 bytes long.
 Data: < &#215;&#149;\{           > 20 D7 95 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017B5C95D720, 40 bytes long.
 Data: <  &#150;\{   P&#205;Y^{   > 10 19 96 5C 7B 01 00 00 50 CD 59 5E 7B 01 00 00 
{253} normal block at 0x0000017B5C9616E0, 16 bytes long.
 Data: < ?&#150;\{           > 10 3F 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000017B5C9619B0, 16 bytes long.
 Data: <&#232;>&#150;\{           > E8 3E 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000017B5C95C010, 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 0x0000017B5C961AA0, 16 bytes long.
 Data: <&#192;>&#150;\{           > C0 3E 96 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000017B5C963EC0, 992 bytes long.
 Data: <&#160; &#150;\{    &#192;&#149;\{   > A0 1A 96 5C 7B 01 00 00 10 C0 95 5C 7B 01 00 00 
{85} normal block at 0x0000017B5C95C6D0, 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 0x0000017B5C957830, 16 bytes long.
 Data: <P&#217;&#149;\{           > 50 D9 95 5C 7B 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000017B5C95D950, 40 bytes long.
 Data: <0x&#149;\{   &#208;&#198;&#149;\{   > 30 78 95 5C 7B 01 00 00 D0 C6 95 5C 7B 01 00 00 
{62} normal block at 0x0000017B5C957420, 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 0x0000017B5C9570B0, 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 0x0000017B5C956DE0, 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 0x0000017B5C9579C0, 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 0x0000017B5C9578D0, 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 0x0000017B5C9574C0, 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 0x0000017B5C956E30, 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 0x0000017B5C9577E0, 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 0x0000017B5C957790, 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 0x0000017B5C9572E0, 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>
]]>


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