Task 38640259

Name p38_3_A23_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND0994_0
Workunit 31587660
Created 1 May 2026, 10:46:04 UTC
Sent 1 May 2026, 10:46:12 UTC
Report deadline 6 May 2026, 10:46:12 UTC
Received 1 May 2026, 13:29:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 39 min 53 sec
CPU time 2 hours 39 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.79 MB
Peak swap size 6.98 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:50:53 (5128): wrapper (7.9.26016): starting
12:50:53 (5128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
12:50:54 (5128): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:50:54 (5128): 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
15:28:44 (5128): C:/Windows/system32/cmd.exe exited; CPU time 9593.921875
15:28:44 (5128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 156701435 bytes.
Dumping objects ->
{3835229} normal block at 0x0000027703D98F80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000027703D98490, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000027703D98B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x0000027703D98B20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000027703D98570, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x000002770597B670, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x0000027703DCC950, 141 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) : {3835140} normal block at 0x0000027703D6D2D0, 8 bytes long.
 Data: <  # w   > 00 00 23 04 77 02 00 00 
{3834543} normal block at 0x0000027703DCCFD0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000027703D6D410, 8 bytes long.
 Data: <&#240;&#166;&#217; w   > F0 A6 D9 03 77 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000027703D61480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027703D603A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000027703D74F70, 16 bytes long.
 Data: <(`&#215; w           > 28 60 D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027703D75650, 16 bytes long.
 Data: < `&#215; w           > 00 60 D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027703D70F70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000027703D74F20, 16 bytes long.
 Data: <&#216;_&#215; w           > D8 5F D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027703D757E0, 16 bytes long.
 Data: <&#176;_&#215; w           > B0 5F D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027703D75600, 16 bytes long.
 Data: < _&#215; w           > 88 5F D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027703D75330, 16 bytes long.
 Data: <`_&#215; w           > 60 5F D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027703D73320, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000027703D75290, 16 bytes long.
 Data: <  &#214; w           > 18 08 D6 03 77 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027703D713F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000027703D75510, 16 bytes long.
 Data: <&#240; &#214; w           > F0 07 D6 03 77 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027703D754C0, 16 bytes long.
 Data: <&#200; &#214; w           > C8 07 D6 03 77 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027703D75BA0, 16 bytes long.
 Data: <&#160; &#214; w           > A0 07 D6 03 77 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027703D75AB0, 16 bytes long.
 Data: <x &#214; w           > 78 07 D6 03 77 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027703D75470, 16 bytes long.
 Data: <P &#214; w           > 50 07 D6 03 77 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027703D75420, 16 bytes long.
 Data: <( &#214; w           > 28 07 D6 03 77 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027703D70EB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000027703D75060, 16 bytes long.
 Data: <  &#214; w           > 00 07 D6 03 77 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027703D60700, 320 bytes long.
 Data: <`P&#215; w   &#176; &#215; w   > 60 50 D7 03 77 02 00 00 B0 0E D7 03 77 02 00 00 
{276} normal block at 0x0000027703D75240, 16 bytes long.
 Data: <@_&#215; w           > 40 5F D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027703D755B0, 16 bytes long.
 Data: < _&#215; w           > 18 5F D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027703D70C70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000027703D75380, 16 bytes long.
 Data: <&#240;^&#215; w           > F0 5E D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027703D70E50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000027703D74D90, 16 bytes long.
 Data: <8^&#215; w           > 38 5E D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027703D74DE0, 16 bytes long.
 Data: < ^&#215; w           > 10 5E D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027703D753D0, 16 bytes long.
 Data: <&#232;]&#215; w           > E8 5D D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027703D751F0, 16 bytes long.
 Data: <&#192;]&#215; w           > C0 5D D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027703D75970, 16 bytes long.
 Data: < ]&#215; w           > 98 5D D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027703D75790, 16 bytes long.
 Data: <p]&#215; w           > 70 5D D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027703D74ED0, 16 bytes long.
 Data: <P5&#215; w           > 50 35 D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027703D73550, 40 bytes long.
 Data: <&#208;N&#215; w   p&#182;&#151; w   > D0 4E D7 03 77 02 00 00 70 B6 97 05 77 02 00 00 
{262} normal block at 0x0000027703D751A0, 16 bytes long.
 Data: <P]&#215; w           > 50 5D D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027703D75100, 16 bytes long.
 Data: <(]&#215; w           > 28 5D D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027703D70D90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000027703D74D40, 16 bytes long.
 Data: < ]&#215; w           > 00 5D D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027703D75D00, 992 bytes long.
 Data: <@M&#215; w     &#215; w   > 40 4D D7 03 77 02 00 00 90 0D D7 03 77 02 00 00 
{94} normal block at 0x0000027703D71150, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000027703D6D0F0, 16 bytes long.
 Data: <&#208;1&#215; w           > D0 31 D7 03 77 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000027703D731D0, 40 bytes long.
 Data: <&#240;&#208;&#214; w   P &#215; w   > F0 D0 D6 03 77 02 00 00 50 11 D7 03 77 02 00 00 
{71} normal block at 0x0000027703D6D780, 16 bytes long.
 Data: < &#234;&#182;G&#246;           > 80 EA B6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027703D6D460, 16 bytes long.
 Data: <@&#233;&#182;G&#246;           > 40 E9 B6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027703D6D730, 16 bytes long.
 Data: <&#248;W&#179;G&#246;           > F8 57 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027703D6D690, 16 bytes long.
 Data: <&#216;W&#179;G&#246;           > D8 57 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027703D6D0A0, 16 bytes long.
 Data: <P &#179;G&#246;           > 50 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027703D6CF10, 16 bytes long.
 Data: <0 &#179;G&#246;           > 30 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027703D6DAF0, 16 bytes long.
 Data: <&#224; &#179;G&#246;           > E0 02 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027703D6DA50, 16 bytes long.
 Data: <  &#179;G&#246;           > 10 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027703D6CE20, 16 bytes long.
 Data: <p &#179;G&#246;           > 70 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027703D6D280, 16 bytes long.
 Data: < &#192;&#177;G&#246;           > 18 C0 B1 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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