Task 38610467

Name p38_A04_A01_r0_4-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND7054_0
Workunit 31563364
Created 15 Apr 2026, 10:11:44 UTC
Sent 15 Apr 2026, 10:11:47 UTC
Report deadline 20 Apr 2026, 10:11:47 UTC
Received 16 Apr 2026, 5:23:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652012
Run time 19 hours 1 min 41 sec
CPU time 19 hours 1 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,143.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 642.60 MB
Peak swap size 5.21 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:13:54 (9668): wrapper (7.9.26016): starting
17:13:54 (9668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A01_0.pdb
QB_A04_A01_0.xml
QB_A04_A01.inpcrd
QB_A04_A01_input.yaml
QB_A04_A01.pdb
QB_A04_A01.prmtop
QB_A04_A01_sys.xml
run.bat
run.sh
17:13:55 (9668): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:13:55 (9668): 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 'D:\BOINCDATA\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 'D:\BOINCDATA\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
12:12:15 (9668): C:/Windows/system32/cmd.exe exited; CPU time 68501.750000
12:12:15 (9668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 819624837 bytes.
Dumping objects ->
{3835306} normal block at 0x00000222483C1100, 48 bytes long.
 Data: <PATH=D:\BOINCDAT> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835295} normal block at 0x0000022248509A60, 32 bytes long.
 Data: <HOME=D:\BOINCDAT> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835284} normal block at 0x0000022248509940, 32 bytes long.
 Data: <TMP=D:\BOINCDATA> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 41 
{3835273} normal block at 0x00000222485096A0, 32 bytes long.
 Data: <TEMP=D:\BOINCDAT> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835262} normal block at 0x0000022248509A00, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835231} normal block at 0x00000222483C0ED0, 48 bytes long.
 Data: <PATH=D:\BOINCDAT> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835220} normal block at 0x00000222468E0F90, 180 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) : {3835217} normal block at 0x00000222468ECBD0, 8 bytes long.
 Data: <   H"   > 00 00 1E 48 22 02 00 00 
{3834576} normal block at 0x00000222468E1350, 180 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 0x00000222468EC4F0, 8 bytes long.
 Data: < &#156;?H"   > 90 9C 3F 48 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000222468F6000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000222468D8EA0, 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 0x00000222468F7130, 16 bytes long.
 Data: <x&#131; F"           > 78 83 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000222468F7EA0, 16 bytes long.
 Data: <P&#131; F"           > 50 83 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000222468F25B0, 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 0x00000222468F72C0, 16 bytes long.
 Data: <(&#131; F"           > 28 83 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000222468F7D10, 16 bytes long.
 Data: < &#131; F"           > 00 83 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000222468F7540, 16 bytes long.
 Data: <&#216;&#130; F"           > D8 82 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000222468F7C70, 16 bytes long.
 Data: <&#176;&#130; F"           > B0 82 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000222468F11E0, 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 0x00000222468F7BD0, 16 bytes long.
 Data: <8&#142; F"           > 38 8E 8D 46 22 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000222468F2910, 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 0x00000222468F74F0, 16 bytes long.
 Data: < &#142; F"           > 10 8E 8D 46 22 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000222468F7E50, 16 bytes long.
 Data: <&#232;  F"           > E8 8D 8D 46 22 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000222468F7EF0, 16 bytes long.
 Data: <&#192;  F"           > C0 8D 8D 46 22 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000222468F7400, 16 bytes long.
 Data: <   F"           > 98 8D 8D 46 22 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000222468F7950, 16 bytes long.
 Data: <p  F"           > 70 8D 8D 46 22 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000222468F77C0, 16 bytes long.
 Data: <H  F"           > 48 8D 8D 46 22 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000222468F2C10, 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 0x00000222468F7A90, 16 bytes long.
 Data: <   F"           > 20 8D 8D 46 22 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000222468D8D20, 320 bytes long.
 Data: < z F"    , F"   > 90 7A 8F 46 22 02 00 00 10 2C 8F 46 22 02 00 00 
{269} normal block at 0x00000222468F74A0, 16 bytes long.
 Data: < &#130; F"           > 90 82 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000222468F7900, 16 bytes long.
 Data: <h&#130; F"           > 68 82 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000222468F27F0, 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 0x00000222468F7F90, 16 bytes long.
 Data: <@&#130; F"           > 40 82 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000222468F2430, 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 0x00000222468F7770, 16 bytes long.
 Data: <   F"           > 88 81 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000222468F73B0, 16 bytes long.
 Data: <`  F"           > 60 81 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000222468F70E0, 16 bytes long.
 Data: <8  F"           > 38 81 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000222468F71D0, 16 bytes long.
 Data: <   F"           > 10 81 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000222468F7720, 16 bytes long.
 Data: <&#232;  F"           > E8 80 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000222468F7B30, 16 bytes long.
 Data: <&#192;  F"           > C0 80 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000222468F7450, 16 bytes long.
 Data: <0  F"           > 30 13 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000222468F1330, 40 bytes long.
 Data: <Pt F"   &#208; <H"   > 50 74 8F 46 22 02 00 00 D0 0E 3C 48 22 02 00 00 
{255} normal block at 0x00000222468F7E00, 16 bytes long.
 Data: <&#160;  F"           > A0 80 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000222468F7DB0, 16 bytes long.
 Data: <x  F"           > 78 80 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000222468F26D0, 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 0x00000222468F76D0, 16 bytes long.
 Data: <P  F"           > 50 80 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000222468F8050, 992 bytes long.
 Data: <&#208;v F"   &#208;& F"   > D0 76 8F 46 22 02 00 00 D0 26 8F 46 22 02 00 00 
{87} normal block at 0x00000222468F2F10, 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 0x00000222468EC770, 16 bytes long.
 Data: <`  F"           > 60 0E 8F 46 22 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000222468F0E60, 40 bytes long.
 Data: <p&#199;&#142;F"    / F"   > 70 C7 8E 46 22 02 00 00 10 2F 8F 46 22 02 00 00 
{64} normal block at 0x00000222468EC4A0, 16 bytes long.
 Data: < &#234;&#208;&#250;&#246;           > 80 EA D0 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000222468ECB80, 16 bytes long.
 Data: <@&#233;&#208;&#250;&#246;           > 40 E9 D0 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000222468ECE50, 16 bytes long.
 Data: <&#248;W&#205;&#250;&#246;           > F8 57 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000222468ECE00, 16 bytes long.
 Data: <&#216;W&#205;&#250;&#246;           > D8 57 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000222468EC680, 16 bytes long.
 Data: <P &#205;&#250;&#246;           > 50 04 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000222468EC590, 16 bytes long.
 Data: <0 &#205;&#250;&#246;           > 30 04 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000222468ECB30, 16 bytes long.
 Data: <&#224; &#205;&#250;&#246;           > E0 02 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000222468EC180, 16 bytes long.
 Data: <  &#205;&#250;&#246;           > 10 04 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000222468ECAE0, 16 bytes long.
 Data: <p &#205;&#250;&#246;           > 70 04 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000222468EC3B0, 16 bytes long.
 Data: < &#192;&#203;&#250;&#246;           > 18 C0 CB FA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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