Task 38635257

Name p38_3_A30_A31_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-0-6-RND3303_0
Workunit 31583730
Created 28 Apr 2026, 12:56:14 UTC
Sent 28 Apr 2026, 13:05:02 UTC
Report deadline 3 May 2026, 13:05:02 UTC
Received 29 Apr 2026, 21:39:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631001
Run time 10 hours 56 min 55 sec
CPU time 9 hours 9 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,077.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.11 MB
Peak swap size 8.36 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:44:46 (33900): wrapper (7.9.26016): starting
06:44:46 (33900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A31_0.pdb
QB_A30_A31_0.xml
QB_A30_A31.inpcrd
QB_A30_A31_input.yaml
QB_A30_A31.pdb
QB_A30_A31.prmtop
QB_A30_A31_sys.xml
run.bat
run.sh
06:44:47 (33900): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:44:47 (33900): 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\5\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\5\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
17:39:16 (33900): C:/Windows/system32/cmd.exe exited; CPU time 32968.515625
17:39:16 (33900): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 685853705 bytes.
Dumping objects ->
{3835430} normal block at 0x0000021417ABDF60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x0000021415E85980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x0000021415E853D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835397} normal block at 0x0000021415E85AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x0000021415E85600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835355} normal block at 0x0000021417B07FB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835342} normal block at 0x0000021415E7E170, 8 bytes long.
 Data: <  ?     > 00 00 3F 16 14 02 00 00 
{3833959} normal block at 0x0000021415E7E490, 8 bytes long.
 Data: < M&#232;     > 10 4D E8 15 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021415E71E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021415E72740, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000021415E85FA0, 16 bytes long.
 Data: <&#168;r&#232;             > A8 72 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021415E86270, 16 bytes long.
 Data: < r&#232;             > 80 72 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021415E81F30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000021415E85F50, 16 bytes long.
 Data: <Xr&#232;             > 58 72 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021415E86590, 16 bytes long.
 Data: <0r&#232;             > 30 72 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021415E860E0, 16 bytes long.
 Data: < r&#232;             > 08 72 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021415E85EB0, 16 bytes long.
 Data: <&#224;q&#232;             > E0 71 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021415E85520, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000021415E85E10, 16 bytes long.
 Data: <&#168;\&#232;             > A8 5C E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021415E81810, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000021415E86D10, 16 bytes long.
 Data: < \&#232;             > 80 5C E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021415E86360, 16 bytes long.
 Data: <X\&#232;             > 58 5C E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021415E869A0, 16 bytes long.
 Data: <0\&#232;             > 30 5C E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021415E861D0, 16 bytes long.
 Data: < \&#232;             > 08 5C E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021415E86090, 16 bytes long.
 Data: <&#224;[&#232;             > E0 5B E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021415E86BD0, 16 bytes long.
 Data: <&#184;[&#232;             > B8 5B E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021415E816F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000021415E85F00, 16 bytes long.
 Data: < [&#232;             > 90 5B E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021415E85B90, 320 bytes long.
 Data: < _&#232;     &#240; &#232;     > 00 5F E8 15 14 02 00 00 F0 16 E8 15 14 02 00 00 
{275} normal block at 0x0000021415E86310, 16 bytes long.
 Data: <&#192;q&#232;             > C0 71 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021415E86540, 16 bytes long.
 Data: < q&#232;             > 98 71 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021415E81030, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000021415E86D60, 16 bytes long.
 Data: <pq&#232;             > 70 71 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021415E810F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000021415E86950, 16 bytes long.
 Data: <&#184;p&#232;             > B8 70 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021415E86AE0, 16 bytes long.
 Data: < p&#232;             > 90 70 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021415E86A90, 16 bytes long.
 Data: <hp&#232;             > 68 70 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021415E86630, 16 bytes long.
 Data: <@p&#232;             > 40 70 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021415E85E60, 16 bytes long.
 Data: < p&#232;             > 18 70 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021415E86180, 16 bytes long.
 Data: <&#240;o&#232;             > F0 6F E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021415E85FF0, 16 bytes long.
 Data: <&#224;V&#232;             > E0 56 E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021415E856E0, 40 bytes long.
 Data: <&#240;_&#232;     &#176; &#176;     > F0 5F E8 15 14 02 00 00 B0 7F B0 17 14 02 00 00 
{261} normal block at 0x0000021415E86770, 16 bytes long.
 Data: <&#208;o&#232;             > D0 6F E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021415E86B80, 16 bytes long.
 Data: <&#168;o&#232;             > A8 6F E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021415E817B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000021415E864A0, 16 bytes long.
 Data: < o&#232;             > 80 6F E8 15 14 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021415E86F80, 992 bytes long.
 Data: <&#160;d&#232;     &#176; &#232;     > A0 64 E8 15 14 02 00 00 B0 17 E8 15 14 02 00 00 
{93} normal block at 0x0000021415E81450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000021415E7E6C0, 16 bytes long.
 Data: <&#192;&#246;&#230;             > C0 F6 E6 15 14 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021415E6F6C0, 40 bytes long.
 Data: <&#192;&#230;&#231;     P &#232;     > C0 E6 E7 15 14 02 00 00 50 14 E8 15 14 02 00 00 
{70} normal block at 0x0000021415E7D7C0, 16 bytes long.
 Data: < &#234;:0&#247;           > 80 EA 3A 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021415E7DBD0, 16 bytes long.
 Data: <@&#233;:0&#247;           > 40 E9 3A 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021415E7D860, 16 bytes long.
 Data: <&#248;W70&#247;           > F8 57 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021415E7D8B0, 16 bytes long.
 Data: <&#216;W70&#247;           > D8 57 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021415E7DE00, 16 bytes long.
 Data: <P 70&#247;           > 50 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021415E7DB80, 16 bytes long.
 Data: <0 70&#247;           > 30 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021415E7DCC0, 16 bytes long.
 Data: <&#224; 70&#247;           > E0 02 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021415E7E5D0, 16 bytes long.
 Data: <  70&#247;           > 10 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021415E7E530, 16 bytes long.
 Data: <p 70&#247;           > 70 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021415E7E260, 16 bytes long.
 Data: < &#192;50&#247;           > 18 C0 35 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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