Task 38584688

Name JNK1_A20_A12_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND8479_0
Workunit 31548226
Created 17 Dec 2025, 21:10:25 UTC
Sent 17 Dec 2025, 21:10:33 UTC
Report deadline 22 Dec 2025, 21:10:33 UTC
Received 18 Dec 2025, 15:56:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637815
Run time 18 hours 19 min 12 sec
CPU time 18 hours 0 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,241.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 2.66 GB
Peak swap size 3.70 GB
Peak disk usage 3.58 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:36:32 (4916): wrapper (7.9.26016): starting
22:36:32 (4916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A12_0.pdb
QB_A20_A12_0.xml
QB_A20_A12_equil.pdb
QB_A20_A12.inpcrd
QB_A20_A12_input.yaml
QB_A20_A12_mdlambda.pdb
QB_A20_A12_min.pdb
QB_A20_A12_npt.pdb
QB_A20_A12.pdb
QB_A20_A12.prmtop
QB_A20_A12_sys.xml
QB_A20_A12_therm.pdb
run.bat
run.sh
22:36:36 (4916): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:36:36 (4916): 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\11\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\11\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
16:53:59 (4916): C:/Windows/system32/cmd.exe exited; CPU time 64847.687500
16:53:59 (4916): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 bytes in 8 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: 806974619 bytes.
Dumping objects ->
{3835283} normal block at 0x0000022A588813A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000022A588807D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000022A58880DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835250} normal block at 0x0000022A58880FB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000022A58880990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835208} normal block at 0x0000022A5892A640, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000022A56D06F70, 200 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) : {3835194} normal block at 0x0000022A56D05E40, 8 bytes long.
 Data: <  &#206;V*   > 00 00 CE 56 2A 02 00 00 
{3834573} normal block at 0x0000022A56D06E60, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000022A56D05350, 8 bytes long.
 Data: <`d X*   > 60 64 98 58 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000022A56D0F660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022A56CFAE00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000022A56D10650, 16 bytes long.
 Data: <h+&#209;V*           > 68 2B D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022A56D10CE0, 16 bytes long.
 Data: <@+&#209;V*           > 40 2B D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022A56D0BB90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000022A56D113C0, 16 bytes long.
 Data: < +&#209;V*           > 18 2B D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022A56D11140, 16 bytes long.
 Data: <&#240;*&#209;V*           > F0 2A D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022A56D110F0, 16 bytes long.
 Data: <&#200;*&#209;V*           > C8 2A D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022A56D10880, 16 bytes long.
 Data: <&#160;*&#209;V*           > A0 2A D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022A56D0A160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000022A56D104C0, 16 bytes long.
 Data: <&#216;Z&#207;V*           > D8 5A CF 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022A56D0B950, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000022A56D110A0, 16 bytes long.
 Data: <&#176;Z&#207;V*           > B0 5A CF 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022A56D10970, 16 bytes long.
 Data: < Z&#207;V*           > 88 5A CF 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022A56D11370, 16 bytes long.
 Data: <`Z&#207;V*           > 60 5A CF 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022A56D11050, 16 bytes long.
 Data: <8Z&#207;V*           > 38 5A CF 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022A56D11000, 16 bytes long.
 Data: < Z&#207;V*           > 10 5A CF 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022A56D11230, 16 bytes long.
 Data: <&#232;Y&#207;V*           > E8 59 CF 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022A56D0B290, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000022A56D11320, 16 bytes long.
 Data: <&#192;Y&#207;V*           > C0 59 CF 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022A56CF59C0, 320 bytes long.
 Data: <  &#209;V*    &#178;&#208;V*   > 20 13 D1 56 2A 02 00 00 90 B2 D0 56 2A 02 00 00 
{269} normal block at 0x0000022A56D105B0, 16 bytes long.
 Data: < *&#209;V*           > 80 2A D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022A56D112D0, 16 bytes long.
 Data: <X*&#209;V*           > 58 2A D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022A56D0B590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000022A56D10560, 16 bytes long.
 Data: <0*&#209;V*           > 30 2A D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022A56D0BEF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000022A56D10830, 16 bytes long.
 Data: <x)&#209;V*           > 78 29 D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022A56D10A60, 16 bytes long.
 Data: <P)&#209;V*           > 50 29 D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022A56D10C90, 16 bytes long.
 Data: <()&#209;V*           > 28 29 D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022A56D10E70, 16 bytes long.
 Data: < )&#209;V*           > 00 29 D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022A56D10F60, 16 bytes long.
 Data: <&#216;(&#209;V*           > D8 28 D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022A56D107E0, 16 bytes long.
 Data: <&#176;(&#209;V*           > B0 28 D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022A56D10920, 16 bytes long.
 Data: <P&#165;&#208;V*           > 50 A5 D0 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022A56D0A550, 40 bytes long.
 Data: < 	&#209;V*   @&#166;&#146;X*   > 20 09 D1 56 2A 02 00 00 40 A6 92 58 2A 02 00 00 
{255} normal block at 0x0000022A56D10AB0, 16 bytes long.
 Data: < (&#209;V*           > 90 28 D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022A56D11280, 16 bytes long.
 Data: <h(&#209;V*           > 68 28 D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022A56D0BA70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000022A56D10740, 16 bytes long.
 Data: <@(&#209;V*           > 40 28 D1 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000022A56D12840, 992 bytes long.
 Data: <@ &#209;V*   p&#186;&#208;V*   > 40 07 D1 56 2A 02 00 00 70 BA D0 56 2A 02 00 00 
{87} normal block at 0x0000022A56D0B1D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000022A56D05530, 16 bytes long.
 Data: <&#240;&#160;&#208;V*           > F0 A0 D0 56 2A 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000022A56D0A0F0, 40 bytes long.
 Data: <0U&#208;V*   &#208;&#177;&#208;V*   > 30 55 D0 56 2A 02 00 00 D0 B1 D0 56 2A 02 00 00 
{64} normal block at 0x0000022A56D05B70, 16 bytes long.
 Data: < &#234;&#215; &#247;           > 80 EA D7 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022A56D05300, 16 bytes long.
 Data: <@&#233;&#215; &#247;           > 40 E9 D7 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022A56D05E90, 16 bytes long.
 Data: <&#248;W&#212; &#247;           > F8 57 D4 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022A56D05B20, 16 bytes long.
 Data: <&#216;W&#212; &#247;           > D8 57 D4 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022A56D05760, 16 bytes long.
 Data: <P &#212; &#247;           > 50 04 D4 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022A56D05670, 16 bytes long.
 Data: <0 &#212; &#247;           > 30 04 D4 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022A56D05710, 16 bytes long.
 Data: <&#224; &#212; &#247;           > E0 02 D4 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022A56D05DA0, 16 bytes long.
 Data: <  &#212; &#247;           > 10 04 D4 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022A56D05AD0, 16 bytes long.
 Data: <p &#212; &#247;           > 70 04 D4 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022A56D05DF0, 16 bytes long.
 Data: < &#192;&#210; &#247;           > 18 C0 D2 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra