Task 38621298

Name p38_2_A30_A33_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND0967_0
Workunit 31572185
Created 20 Apr 2026, 8:49:30 UTC
Sent 20 Apr 2026, 8:49:37 UTC
Report deadline 25 Apr 2026, 8:49:37 UTC
Received 20 Apr 2026, 13:19:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 4 hours 29 min 56 sec
CPU time 4 hours 35 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,075.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 623.58 MB
Peak swap size 3.71 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:50:55 (5780): wrapper (7.9.26016): starting
10:50:55 (5780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
10:50:56 (5780): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:50:56 (5780): 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:\BOINC\ProgramData\slots\1\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:\BOINC\ProgramData\slots\1\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
15:18:18 (5780): C:/Windows/system32/cmd.exe exited; CPU time 16517.015625
15:18:18 (5780): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 185320919 bytes.
Dumping objects ->
{3835241} normal block at 0x00000208314F1580, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x00000208314F1510, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x00000208314F19E0, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x00000208314F1350, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x00000208314F1970, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x000002083159C790, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x00000208316B4620, 160 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) : {3835152} normal block at 0x000002082FA57360, 8 bytes long.
 Data: <  &#163;/    > 00 00 A3 2F 08 02 00 00 
{3834548} normal block at 0x00000208316B4540, 160 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 0x000002082FA56FA0, 8 bytes long.
 Data: <&#224;ZO1    > E0 5A 4F 31 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002082FA620A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002082FA46300, 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 0x000002082FA63270, 16 bytes long.
 Data: <HC&#166;/            > 48 43 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002082FA634F0, 16 bytes long.
 Data: < C&#166;/            > 20 43 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002082FA5C2F0, 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 0x000002082FA63220, 16 bytes long.
 Data: <&#248;B&#166;/            > F8 42 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002082FA631D0, 16 bytes long.
 Data: <&#208;B&#166;/            > D0 42 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002082FA63090, 16 bytes long.
 Data: <&#168;B&#166;/            > A8 42 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002082FA63040, 16 bytes long.
 Data: < B&#166;/            > 80 42 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002082FA5DEC0, 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 0x000002082FA62FF0, 16 bytes long.
 Data: < b&#164;/            > 98 62 A4 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002082FA5C950, 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 0x000002082FA63D10, 16 bytes long.
 Data: <pb&#164;/            > 70 62 A4 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002082FA63CC0, 16 bytes long.
 Data: <Hb&#164;/            > 48 62 A4 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002082FA63A40, 16 bytes long.
 Data: < b&#164;/            > 20 62 A4 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002082FA63DB0, 16 bytes long.
 Data: <&#248;a&#164;/            > F8 61 A4 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002082FA63900, 16 bytes long.
 Data: <&#208;a&#164;/            > D0 61 A4 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002082FA638B0, 16 bytes long.
 Data: <&#168;a&#164;/            > A8 61 A4 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002082FA5BE70, 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 0x000002082FA62EB0, 16 bytes long.
 Data: < a&#164;/            > 80 61 A4 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002082FA46180, 320 bytes long.
 Data: <&#176;.&#166;/    p&#190;&#165;/    > B0 2E A6 2F 08 02 00 00 70 BE A5 2F 08 02 00 00 
{271} normal block at 0x000002082FA63B80, 16 bytes long.
 Data: <`B&#166;/            > 60 42 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002082FA63B30, 16 bytes long.
 Data: <8B&#166;/            > 38 42 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002082FA5C6B0, 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 0x000002082FA63130, 16 bytes long.
 Data: < B&#166;/            > 10 42 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002082FA5BF90, 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 0x000002082FA63180, 16 bytes long.
 Data: <XA&#166;/            > 58 41 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002082FA63770, 16 bytes long.
 Data: <0A&#166;/            > 30 41 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002082FA635E0, 16 bytes long.
 Data: < A&#166;/            > 08 41 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002082FA63680, 16 bytes long.
 Data: <&#224;@&#166;/            > E0 40 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002082FA630E0, 16 bytes long.
 Data: <&#184;@&#166;/            > B8 40 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002082FA634A0, 16 bytes long.
 Data: < @&#166;/            > 90 40 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002082FA63720, 16 bytes long.
 Data: <&#224;&#221;&#165;/            > E0 DD A5 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002082FA5DDE0, 40 bytes long.
 Data: < 7&#166;/     &#199;Y1    > 20 37 A6 2F 08 02 00 00 90 C7 59 31 08 02 00 00 
{257} normal block at 0x000002082FA63860, 16 bytes long.
 Data: <p@&#166;/            > 70 40 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002082FA63AE0, 16 bytes long.
 Data: <H@&#166;/            > 48 40 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002082FA5C530, 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 0x000002082FA63A90, 16 bytes long.
 Data: < @&#166;/            > 20 40 A6 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002082FA64020, 992 bytes long.
 Data: < :&#166;/    0&#197;&#165;/    > 90 3A A6 2F 08 02 00 00 30 C5 A5 2F 08 02 00 00 
{89} normal block at 0x000002082FA5C410, 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 0x000002082FA57590, 16 bytes long.
 Data: <P&#222;&#165;/            > 50 DE A5 2F 08 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002082FA5DE50, 40 bytes long.
 Data: < u&#165;/     &#196;&#165;/    > 90 75 A5 2F 08 02 00 00 10 C4 A5 2F 08 02 00 00 
{66} normal block at 0x000002082FA56D20, 16 bytes long.
 Data: < &#234;&#180;&#158;&#247;           > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002082FA57270, 16 bytes long.
 Data: <@&#233;&#180;&#158;&#247;           > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002082FA57220, 16 bytes long.
 Data: <&#248;W&#177;&#158;&#247;           > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002082FA57540, 16 bytes long.
 Data: <&#216;W&#177;&#158;&#247;           > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002082FA574F0, 16 bytes long.
 Data: <P &#177;&#158;&#247;           > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002082FA577C0, 16 bytes long.
 Data: <0 &#177;&#158;&#247;           > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002082FA57A90, 16 bytes long.
 Data: <&#224; &#177;&#158;&#247;           > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002082FA57950, 16 bytes long.
 Data: <  &#177;&#158;&#247;           > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002082FA57BD0, 16 bytes long.
 Data: <p &#177;&#158;&#247;           > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002082FA576D0, 16 bytes long.
 Data: < &#192;&#175;&#158;&#247;           > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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