Task 38621313

Name p38_2_A15_A03_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND8230_0
Workunit 31572200
Created 20 Apr 2026, 8:51:55 UTC
Sent 20 Apr 2026, 8:51:57 UTC
Report deadline 25 Apr 2026, 8:51:57 UTC
Received 20 Apr 2026, 16:39:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652087
Run time 7 hours 46 min 32 sec
CPU time 7 hours 36 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,950.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 668.47 MB
Peak swap size 3.86 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:52:50 (4824): wrapper (7.9.26016): starting
09:52:50 (4824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
run.bat
run.sh
09:52:52 (4824): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:52:52 (4824): 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\3\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\3\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
17:38:39 (4824): C:/Windows/system32/cmd.exe exited; CPU time 27406.093750
17:38:39 (4824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 355766993 bytes.
Dumping objects ->
{3835446} normal block at 0x000001BF742565E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835435} normal block at 0x000001BF74256260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001BF74256500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835413} normal block at 0x000001BF74256650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835402} normal block at 0x000001BF74256490, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835371} normal block at 0x000001BF75DC7430, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835360} normal block at 0x000001BF75DDE410, 102 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) : {3835357} normal block at 0x000001BF7424D5D0, 8 bytes long.
 Data: <  &#178;u&#191;   > 00 00 B2 75 BF 01 00 00 
{3834642} normal block at 0x000001BF75DDE780, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001BF7424CF90, 8 bytes long.
 Data: <&#192;&#213;#t&#191;   > C0 D5 23 74 BF 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001BF74241130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BF74241BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001BF74255530, 16 bytes long.
 Data: <8`%t&#191;           > 38 60 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BF742555D0, 16 bytes long.
 Data: < `%t&#191;           > 10 60 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BF742510F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001BF74255620, 16 bytes long.
 Data: <&#232;_%t&#191;           > E8 5F 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BF74255490, 16 bytes long.
 Data: <&#192;_%t&#191;           > C0 5F 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BF74255210, 16 bytes long.
 Data: < _%t&#191;           > 98 5F 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BF742549F0, 16 bytes long.
 Data: <p_%t&#191;           > 70 5F 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BF74256880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001BF74255800, 16 bytes long.
 Data: <X&#179;#t&#191;           > 58 B3 23 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BF742513F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001BF74255440, 16 bytes long.
 Data: <0&#179;#t&#191;           > 30 B3 23 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BF74254CC0, 16 bytes long.
 Data: < &#179;#t&#191;           > 08 B3 23 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BF74254F40, 16 bytes long.
 Data: <&#224;&#178;#t&#191;           > E0 B2 23 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BF74254E00, 16 bytes long.
 Data: <&#184;&#178;#t&#191;           > B8 B2 23 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BF74255850, 16 bytes long.
 Data: < &#178;#t&#191;           > 90 B2 23 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BF74255030, 16 bytes long.
 Data: <h&#178;#t&#191;           > 68 B2 23 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BF74251330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001BF74254C70, 16 bytes long.
 Data: <@&#178;#t&#191;           > 40 B2 23 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BF7423B240, 320 bytes long.
 Data: <pL%t&#191;   0 %t&#191;   > 70 4C 25 74 BF 01 00 00 30 13 25 74 BF 01 00 00 
{272} normal block at 0x000001BF74255170, 16 bytes long.
 Data: <P_%t&#191;           > 50 5F 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BF74254BD0, 16 bytes long.
 Data: <(_%t&#191;           > 28 5F 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BF742505B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001BF742550D0, 16 bytes long.
 Data: < _%t&#191;           > 00 5F 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BF74250F70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001BF742553A0, 16 bytes long.
 Data: <H^%t&#191;           > 48 5E 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BF742553F0, 16 bytes long.
 Data: < ^%t&#191;           > 20 5E 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BF742557B0, 16 bytes long.
 Data: <&#248;]%t&#191;           > F8 5D 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BF74254F90, 16 bytes long.
 Data: <&#208;]%t&#191;           > D0 5D 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BF742551C0, 16 bytes long.
 Data: <&#168;]%t&#191;           > A8 5D 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BF742549A0, 16 bytes long.
 Data: < ]%t&#191;           > 80 5D 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BF74254950, 16 bytes long.
 Data: <&#192;&#196;#t&#191;           > C0 C4 23 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BF7423C4C0, 40 bytes long.
 Data: <PI%t&#191;   0t&#220;u&#191;   > 50 49 25 74 BF 01 00 00 30 74 DC 75 BF 01 00 00 
{258} normal block at 0x000001BF74254DB0, 16 bytes long.
 Data: <`]%t&#191;           > 60 5D 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BF74254D10, 16 bytes long.
 Data: <8]%t&#191;           > 38 5D 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BF74250D90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001BF74255300, 16 bytes long.
 Data: < ]%t&#191;           > 10 5D 25 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BF74255D10, 992 bytes long.
 Data: < S%t&#191;     %t&#191;   > 00 53 25 74 BF 01 00 00 90 0D 25 74 BF 01 00 00 
{90} normal block at 0x000001BF74250850, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001BF7424D760, 16 bytes long.
 Data: <@&#175;#t&#191;           > 40 AF 23 74 BF 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001BF7423AF40, 40 bytes long.
 Data: <`&#215;$t&#191;   P %t&#191;   > 60 D7 24 74 BF 01 00 00 50 08 25 74 BF 01 00 00 
{67} normal block at 0x000001BF7424CEF0, 16 bytes long.
 Data: < &#234;&#148; &#246;           > 80 EA 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BF7424DB70, 16 bytes long.
 Data: <@&#233;&#148; &#246;           > 40 E9 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BF7424DB20, 16 bytes long.
 Data: <&#248;W&#145; &#246;           > F8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BF7424D030, 16 bytes long.
 Data: <&#216;W&#145; &#246;           > D8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BF7424D9E0, 16 bytes long.
 Data: <P &#145; &#246;           > 50 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BF7424D710, 16 bytes long.
 Data: <0 &#145; &#246;           > 30 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BF7424D670, 16 bytes long.
 Data: <&#224; &#145; &#246;           > E0 02 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BF7424D080, 16 bytes long.
 Data: <  &#145; &#246;           > 10 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BF7424D1C0, 16 bytes long.
 Data: <p &#145; &#246;           > 70 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BF7424D580, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 8F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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