Task 38584616

Name JNK1_A20_A12_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND5070_0
Workunit 31548166
Created 17 Dec 2025, 19:25:33 UTC
Sent 17 Dec 2025, 19:25:36 UTC
Report deadline 22 Dec 2025, 19:25:36 UTC
Received 18 Dec 2025, 0:18:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597137
Run time 4 hours 46 min 48 sec
CPU time 4 hours 35 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,775.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.07 MB
Peak swap size 8.48 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:28:11 (28472): wrapper (7.9.26016): starting
13:28:11 (28472): 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_out_merged_nowater.pdb
QB_A20_A12.pdb
QB_A20_A12.prmtop
QB_A20_A12_sys.xml
QB_A20_A12_therm.pdb
run.bat
run.sh
13:28:14 (28472): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:28:14 (28472): 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\29\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\29\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
18:13:47 (28472): C:/Windows/system32/cmd.exe exited; CPU time 16528.078125
18:13:47 (28472): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 236059651 bytes.
Dumping objects ->
{3835249} normal block at 0x0000018932E74A30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000018932E74560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x0000018932E74FE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x0000018931190870, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000018931190F00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x0000018932DCB740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x000001893117F230, 255 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) : {3835160} normal block at 0x000001893118CC30, 8 bytes long.
 Data: <  &#188;2&#137;   > 00 00 BC 32 89 01 00 00 
{3834558} normal block at 0x000001893117EAB0, 255 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 0x000001893118C910, 8 bytes long.
 Data: < 8&#231;2&#137;   > 80 38 E7 32 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001893117F0F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001893117AFC0, 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 0x00000189311927F0, 16 bytes long.
 Data: <&#168;7 1&#137;           > A8 37 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018931192F70, 16 bytes long.
 Data: < 7 1&#137;           > 80 37 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001893118D870, 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 0x0000018931192660, 16 bytes long.
 Data: <X7 1&#137;           > 58 37 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018931192C50, 16 bytes long.
 Data: <07 1&#137;           > 30 37 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018931192C00, 16 bytes long.
 Data: < 7 1&#137;           > 08 37 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000189311924D0, 16 bytes long.
 Data: <&#224;6 1&#137;           > E0 36 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000189311909C0, 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 0x0000018931192BB0, 16 bytes long.
 Data: <X&#179; 1&#137;           > 58 B3 17 31 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001893118D750, 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 0x0000018931192F20, 16 bytes long.
 Data: <0&#179; 1&#137;           > 30 B3 17 31 89 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018931192610, 16 bytes long.
 Data: < &#179; 1&#137;           > 08 B3 17 31 89 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018931192ED0, 16 bytes long.
 Data: <&#224;&#178; 1&#137;           > E0 B2 17 31 89 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018931192750, 16 bytes long.
 Data: <&#184;&#178; 1&#137;           > B8 B2 17 31 89 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000189311926B0, 16 bytes long.
 Data: < &#178; 1&#137;           > 90 B2 17 31 89 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018931192E80, 16 bytes long.
 Data: <h&#178; 1&#137;           > 68 B2 17 31 89 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001893118D6F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000018931192480, 16 bytes long.
 Data: <@&#178; 1&#137;           > 40 B2 17 31 89 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001893117B240, 320 bytes long.
 Data: < $ 1&#137;   &#240;&#214; 1&#137;   > 80 24 19 31 89 01 00 00 F0 D6 18 31 89 01 00 00 
{271} normal block at 0x0000018931192430, 16 bytes long.
 Data: <&#192;6 1&#137;           > C0 36 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018931192390, 16 bytes long.
 Data: < 6 1&#137;           > 98 36 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001893118D690, 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 0x0000018931192520, 16 bytes long.
 Data: <p6 1&#137;           > 70 36 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001893118DB10, 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 0x0000018931192E30, 16 bytes long.
 Data: <&#184;5 1&#137;           > B8 35 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018931192D40, 16 bytes long.
 Data: < 5 1&#137;           > 90 35 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000189311929D0, 16 bytes long.
 Data: <h5 1&#137;           > 68 35 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018931192B60, 16 bytes long.
 Data: <@5 1&#137;           > 40 35 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000189311923E0, 16 bytes long.
 Data: < 5 1&#137;           > 18 35 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018931192340, 16 bytes long.
 Data: <&#240;4 1&#137;           > F0 34 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018931192CF0, 16 bytes long.
 Data: <@  1&#137;           > 40 0D 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018931190D40, 40 bytes long.
 Data: <&#240;, 1&#137;   @&#183;&#220;2&#137;   > F0 2C 19 31 89 01 00 00 40 B7 DC 32 89 01 00 00 
{257} normal block at 0x0000018931192B10, 16 bytes long.
 Data: <&#208;4 1&#137;           > D0 34 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018931192DE0, 16 bytes long.
 Data: <&#168;4 1&#137;           > A8 34 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001893118DE70, 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 0x0000018931192D90, 16 bytes long.
 Data: < 4 1&#137;           > 80 34 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018931193480, 992 bytes long.
 Data: < - 1&#137;   p&#222; 1&#137;   > 90 2D 19 31 89 01 00 00 70 DE 18 31 89 01 00 00 
{89} normal block at 0x000001893118E3B0, 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 0x000001893118CD20, 16 bytes long.
 Data: <P	 1&#137;           > 50 09 19 31 89 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000018931190950, 40 bytes long.
 Data: < &#205; 1&#137;   &#176;&#227; 1&#137;   > 20 CD 18 31 89 01 00 00 B0 E3 18 31 89 01 00 00 
{66} normal block at 0x000001893118D1D0, 16 bytes long.
 Data: < &#234; &#186;&#246;           > 80 EA 11 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001893118C640, 16 bytes long.
 Data: <@&#233; &#186;&#246;           > 40 E9 11 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001893118CFF0, 16 bytes long.
 Data: <&#248;W &#186;&#246;           > F8 57 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001893118CBE0, 16 bytes long.
 Data: <&#216;W &#186;&#246;           > D8 57 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001893118D360, 16 bytes long.
 Data: <P  &#186;&#246;           > 50 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001893118CFA0, 16 bytes long.
 Data: <0  &#186;&#246;           > 30 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001893118C690, 16 bytes long.
 Data: <&#224;  &#186;&#246;           > E0 02 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001893118D040, 16 bytes long.
 Data: <   &#186;&#246;           > 10 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001893118CF50, 16 bytes long.
 Data: <p  &#186;&#246;           > 70 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001893118CD70, 16 bytes long.
 Data: < &#192; &#186;&#246;           > 18 C0 0C BA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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