Task 38580575

Name JNK1_A20_A05_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND0927_0
Workunit 31545309
Created 11 Dec 2025, 16:07:33 UTC
Sent 11 Dec 2025, 16:07:46 UTC
Report deadline 16 Dec 2025, 16:07:46 UTC
Received 12 Dec 2025, 13:03:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 9 hours 5 min 48 sec
CPU time 8 hours 49 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,387.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.79 MB
Peak swap size 5.26 GB
Peak disk usage 3.52 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:52:34 (10448): wrapper (7.9.26016): starting
04:52:34 (10448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05_equil.pdb
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05_mdlambda.pdb
QB_A20_A05_min.pdb
QB_A20_A05_npt.pdb
QB_A20_A05_out_merged_nowater.pdb
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
QB_A20_A05_therm.pdb
run.bat
run.sh
04:52:37 (10448): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:52:37 (10448): 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\9\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\9\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
13:56:33 (10448): C:/Windows/system32/cmd.exe exited; CPU time 31783.937500
13:56:33 (10448): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 483343434 bytes.
Dumping objects ->
{3835278} normal block at 0x00000198EE8B0FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x00000198EE8B0B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x00000198EE8B1170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x00000198EE8B1480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000198EE8B0F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x00000198EE9CBBC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x00000198EE9CCCD0, 85 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) : {3835189} normal block at 0x00000198ECEC6B00, 8 bytes long.
 Data: <  &#234;&#236;    > 00 00 EA EC 98 01 00 00 
{3834561} normal block at 0x00000198EE9CCB90, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000198ECEC6E20, 8 bytes long.
 Data: <`q&#150;&#238;    > 60 71 96 EE 98 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000198ECED1310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000198ECEBB0A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000198ECED2B20, 16 bytes long.
 Data: <H9&#237;&#236;            > 48 39 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000198ECED23A0, 16 bytes long.
 Data: < 9&#237;&#236;            > 20 39 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000198ECECCE40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000198ECED2AD0, 16 bytes long.
 Data: <&#248;8&#237;&#236;            > F8 38 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000198ECED3160, 16 bytes long.
 Data: <&#208;8&#237;&#236;            > D0 38 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000198ECED2A80, 16 bytes long.
 Data: <&#168;8&#237;&#236;            > A8 38 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000198ECED3110, 16 bytes long.
 Data: < 8&#237;&#236;            > 80 38 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000198ECECB670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000198ECED2A30, 16 bytes long.
 Data: < &#200;&#236;&#236;            > 88 C8 EC EC 98 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000198ECECD500, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000198ECED29E0, 16 bytes long.
 Data: <`&#200;&#236;&#236;            > 60 C8 EC EC 98 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000198ECED2F80, 16 bytes long.
 Data: <8&#200;&#236;&#236;            > 38 C8 EC EC 98 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000198ECED2990, 16 bytes long.
 Data: < &#200;&#236;&#236;            > 10 C8 EC EC 98 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000198ECED2EE0, 16 bytes long.
 Data: <&#232;&#199;&#236;&#236;            > E8 C7 EC EC 98 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000198ECED3070, 16 bytes long.
 Data: <&#192;&#199;&#236;&#236;            > C0 C7 EC EC 98 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000198ECED2C60, 16 bytes long.
 Data: < &#199;&#236;&#236;            > 98 C7 EC EC 98 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000198ECECCEA0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{273} normal block at 0x00000198ECED2940, 16 bytes long.
 Data: <p&#199;&#236;&#236;            > 70 C7 EC EC 98 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000198ECECC770, 320 bytes long.
 Data: <@)&#237;&#236;    &#160;&#206;&#236;&#236;    > 40 29 ED EC 98 01 00 00 A0 CE EC EC 98 01 00 00 
{271} normal block at 0x00000198ECED3020, 16 bytes long.
 Data: <`8&#237;&#236;            > 60 38 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000198ECED2BC0, 16 bytes long.
 Data: <88&#237;&#236;            > 38 38 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000198ECECCC60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000198ECED2850, 16 bytes long.
 Data: < 8&#237;&#236;            > 10 38 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000198ECECD2C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000198ECED2800, 16 bytes long.
 Data: <X7&#237;&#236;            > 58 37 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000198ECED28F0, 16 bytes long.
 Data: <07&#237;&#236;            > 30 37 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000198ECED2670, 16 bytes long.
 Data: < 7&#237;&#236;            > 08 37 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000198ECED2E40, 16 bytes long.
 Data: <&#224;6&#237;&#236;            > E0 36 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000198ECED2B70, 16 bytes long.
 Data: <&#184;6&#237;&#236;            > B8 36 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000198ECED2FD0, 16 bytes long.
 Data: < 6&#237;&#236;            > 90 36 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000198ECED22B0, 16 bytes long.
 Data: < &#181;&#236;&#236;            > 90 B5 EC EC 98 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000198ECECB590, 40 bytes long.
 Data: <&#176;"&#237;&#236;    &#192;&#187;&#156;&#238;    > B0 22 ED EC 98 01 00 00 C0 BB 9C EE 98 01 00 00 
{257} normal block at 0x00000198ECED2DF0, 16 bytes long.
 Data: <p6&#237;&#236;            > 70 36 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000198ECED2E90, 16 bytes long.
 Data: <H6&#237;&#236;            > 48 36 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000198ECECD080, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000198ECED27B0, 16 bytes long.
 Data: < 6&#237;&#236;            > 20 36 ED EC 98 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000198ECED3620, 992 bytes long.
 Data: <&#176;'&#237;&#236;     &#208;&#236;&#236;    > B0 27 ED EC 98 01 00 00 80 D0 EC EC 98 01 00 00 
{89} normal block at 0x00000198ECECCD20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000198ECEC7370, 16 bytes long.
 Data: <&#240;&#178;&#236;&#236;            > F0 B2 EC EC 98 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000198ECECB2F0, 40 bytes long.
 Data: <ps&#236;&#236;     &#205;&#236;&#236;    > 70 73 EC EC 98 01 00 00 20 CD EC EC 98 01 00 00 
{66} normal block at 0x00000198ECEC6D80, 16 bytes long.
 Data: < &#234;&#184;&#209;&#246;           > 80 EA B8 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000198ECEC6830, 16 bytes long.
 Data: <@&#233;&#184;&#209;&#246;           > 40 E9 B8 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000198ECEC6740, 16 bytes long.
 Data: <&#248;W&#181;&#209;&#246;           > F8 57 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000198ECEC6C40, 16 bytes long.
 Data: <&#216;W&#181;&#209;&#246;           > D8 57 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000198ECEC6880, 16 bytes long.
 Data: <P &#181;&#209;&#246;           > 50 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000198ECEC6AB0, 16 bytes long.
 Data: <0 &#181;&#209;&#246;           > 30 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000198ECEC67E0, 16 bytes long.
 Data: <&#224; &#181;&#209;&#246;           > E0 02 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000198ECEC7000, 16 bytes long.
 Data: <  &#181;&#209;&#246;           > 10 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000198ECEC6D30, 16 bytes long.
 Data: <p &#181;&#209;&#246;           > 70 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000198ECEC7190, 16 bytes long.
 Data: < &#192;&#179;&#209;&#246;           > 18 C0 B3 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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