Task 38580588

Name JNK1_A20_A30_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND6954_0
Workunit 31545321
Created 11 Dec 2025, 16:08:34 UTC
Sent 11 Dec 2025, 16:08:37 UTC
Report deadline 16 Dec 2025, 16:08:37 UTC
Received 11 Dec 2025, 19:24:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639495
Run time 3 hours 16 min 3 sec
CPU time 3 hours 17 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,519.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 623.29 MB
Peak swap size 10.01 GB
Peak disk usage 3.47 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
17:10:44 (28008): wrapper (7.9.26016): starting
17:10:44 (28008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A30_0.pdb
QB_A20_A30_0.xml
QB_A20_A30_equil.pdb
QB_A20_A30.inpcrd
QB_A20_A30_input.yaml
QB_A20_A30_mdlambda.pdb
QB_A20_A30_min.pdb
QB_A20_A30_npt.pdb
QB_A20_A30_out_merged_nowater.pdb
QB_A20_A30.pdb
QB_A20_A30.prmtop
QB_A20_A30_sys.xml
QB_A20_A30_therm.pdb
run.bat
run.sh
17:10:46 (28008): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:10:46 (28008): 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 'X:\BOINC_Data\02_9002\slots\0\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 'X:\BOINC_Data\02_9002\slots\0\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
20:20:17 (28008): C:/Windows/system32/cmd.exe exited; CPU time 11851.812500
20:20:17 (28008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 587780103 bytes.
Dumping objects ->
{3835649} normal block at 0x000001649924E2E0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835638} normal block at 0x000001649924E3C0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000016497536630, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835616} normal block at 0x00000164975365C0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835605} normal block at 0x0000016497536550, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835574} normal block at 0x00000164992964B0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835563} normal block at 0x00000164992AAD10, 195 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) : {3835560} normal block at 0x000001649752EED0, 8 bytes long.
 Data: <  &#246; d   > 00 00 F6 98 64 01 00 00 
{3834733} normal block at 0x00000164992AAC10, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001649752E700, 8 bytes long.
 Data: < b/ d   > 00 62 2F 99 64 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000016497521760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016497523610, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000016497537030, 16 bytes long.
 Data: <&#232;{S&#151;d           > E8 7B 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000164975369F0, 16 bytes long.
 Data: <&#192;{S&#151;d           > C0 7B 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000164975328F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000016497537490, 16 bytes long.
 Data: < {S&#151;d           > 98 7B 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016497537300, 16 bytes long.
 Data: <p{S&#151;d           > 70 7B 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016497536FE0, 16 bytes long.
 Data: <H{S&#151;d           > 48 7B 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000164975372B0, 16 bytes long.
 Data: < {S&#151;d           > 20 7B 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016497536160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000016497536EF0, 16 bytes long.
 Data: <( R&#151;d           > 28 16 52 97 64 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016497532A70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000164975369A0, 16 bytes long.
 Data: <  R&#151;d           > 00 16 52 97 64 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000164975377B0, 16 bytes long.
 Data: <&#216; R&#151;d           > D8 15 52 97 64 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016497537440, 16 bytes long.
 Data: <&#176; R&#151;d           > B0 15 52 97 64 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000164975371C0, 16 bytes long.
 Data: <  R&#151;d           > 88 15 52 97 64 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016497537710, 16 bytes long.
 Data: <` R&#151;d           > 60 15 52 97 64 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016497536EA0, 16 bytes long.
 Data: <8 R&#151;d           > 38 15 52 97 64 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016497532230, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000016497537670, 16 bytes long.
 Data: <  R&#151;d           > 10 15 52 97 64 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016497521510, 320 bytes long.
 Data: <pvS&#151;d   0"S&#151;d   > 70 76 53 97 64 01 00 00 30 22 53 97 64 01 00 00 
{273} normal block at 0x00000164975373F0, 16 bytes long.
 Data: < {S&#151;d           > 00 7B 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016497536C70, 16 bytes long.
 Data: <&#216;zS&#151;d           > D8 7A 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000164975324D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000016497536F90, 16 bytes long.
 Data: <&#176;zS&#151;d           > B0 7A 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016497532530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000016497537530, 16 bytes long.
 Data: <&#248;yS&#151;d           > F8 79 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016497536950, 16 bytes long.
 Data: <&#208;yS&#151;d           > D0 79 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016497537260, 16 bytes long.
 Data: <&#168;yS&#151;d           > A8 79 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016497536F40, 16 bytes long.
 Data: < yS&#151;d           > 80 79 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016497536E50, 16 bytes long.
 Data: <XyS&#151;d           > 58 79 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000164975373A0, 16 bytes long.
 Data: <0yS&#151;d           > 30 79 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016497537850, 16 bytes long.
 Data: < gS&#151;d           > 80 67 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016497536780, 40 bytes long.
 Data: <PxS&#151;d   &#176;d) d   > 50 78 53 97 64 01 00 00 B0 64 29 99 64 01 00 00 
{259} normal block at 0x0000016497536C20, 16 bytes long.
 Data: < yS&#151;d           > 10 79 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016497536CC0, 16 bytes long.
 Data: <&#232;xS&#151;d           > E8 78 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000164975323B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000016497537760, 16 bytes long.
 Data: <&#192;xS&#151;d           > C0 78 53 97 64 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000164975378C0, 992 bytes long.
 Data: <`wS&#151;d   &#176;#S&#151;d   > 60 77 53 97 64 01 00 00 B0 23 53 97 64 01 00 00 
{91} normal block at 0x0000016497531E70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001649752EB60, 16 bytes long.
 Data: <&#192;&#228;Q&#151;d           > C0 E4 51 97 64 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001649751E4C0, 40 bytes long.
 Data: <`&#235;R&#151;d   p S&#151;d   > 60 EB 52 97 64 01 00 00 70 1E 53 97 64 01 00 00 
{68} normal block at 0x000001649752E840, 16 bytes long.
 Data: < &#234;S&#252;&#246;           > 80 EA 53 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001649752ECA0, 16 bytes long.
 Data: <@&#233;S&#252;&#246;           > 40 E9 53 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001649752F010, 16 bytes long.
 Data: <&#248;WP&#252;&#246;           > F8 57 50 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001649752EA20, 16 bytes long.
 Data: <&#216;WP&#252;&#246;           > D8 57 50 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001649752E6B0, 16 bytes long.
 Data: <P P&#252;&#246;           > 50 04 50 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001649752ED90, 16 bytes long.
 Data: <0 P&#252;&#246;           > 30 04 50 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001649752E570, 16 bytes long.
 Data: <&#224; P&#252;&#246;           > E0 02 50 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001649752E430, 16 bytes long.
 Data: <  P&#252;&#246;           > 10 04 50 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001649752EAC0, 16 bytes long.
 Data: <p P&#252;&#246;           > 70 04 50 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001649752E9D0, 16 bytes long.
 Data: < &#192;N&#252;&#246;           > 18 C0 4E FC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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