Task 38640689

Name p38_3_A09_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND1487_0
Workunit 31588005
Created 1 May 2026, 19:36:35 UTC
Sent 1 May 2026, 19:36:38 UTC
Report deadline 6 May 2026, 19:36:38 UTC
Received 2 May 2026, 5:17:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 2 hours 42 min 52 sec
CPU time 2 hours 33 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.08 MB
Peak swap size 10.00 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:33:51 (14084): wrapper (7.9.26016): starting
22:33:51 (14084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
22:33:52 (14084): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:33:52 (14084): 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\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 'C:\ProgramData\BOINC\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
01:16:08 (14084): C:/Windows/system32/cmd.exe exited; CPU time 9186.921875
01:16:08 (14084): 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: 216911781 bytes.
Dumping objects ->
{3835547} normal block at 0x00000177CC6F5930, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000177CC6F5770, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x00000177CC6F5690, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x00000177CC6F5620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x00000177CC6F58C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x00000177CE5C5140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x00000177CE5DFC90, 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) : {3835458} normal block at 0x00000177CC6EE040, 8 bytes long.
 Data: <  &#204;&#204;w   > 00 00 CC CC 77 01 00 00 
{3834685} normal block at 0x00000177CE5DFBE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000177CC6EE130, 8 bytes long.
 Data: <&#224;&#197;q&#204;w   > E0 C5 71 CC 77 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000177CC6E1430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000177CC6E2220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000177CC6F6D60, 16 bytes long.
 Data: <&#200;so&#204;w           > C8 73 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000177CC6F65E0, 16 bytes long.
 Data: <&#160;so&#204;w           > A0 73 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000177CC6F0A10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000177CC6F6D10, 16 bytes long.
 Data: <xso&#204;w           > 78 73 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000177CC6F6F40, 16 bytes long.
 Data: <Pso&#204;w           > 50 73 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000177CC6F6590, 16 bytes long.
 Data: <(so&#204;w           > 28 73 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000177CC6F6310, 16 bytes long.
 Data: < so&#204;w           > 00 73 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000177CC6F5540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000177CC6F60E0, 16 bytes long.
 Data: <x n&#204;w           > 78 02 6E CC 77 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000177CC6F0890, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000177CC6F6CC0, 16 bytes long.
 Data: <P n&#204;w           > 50 02 6E CC 77 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000177CC6F6770, 16 bytes long.
 Data: <( n&#204;w           > 28 02 6E CC 77 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000177CC6F6C70, 16 bytes long.
 Data: <  n&#204;w           > 00 02 6E CC 77 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000177CC6F6950, 16 bytes long.
 Data: <&#216; n&#204;w           > D8 01 6E CC 77 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000177CC6F6680, 16 bytes long.
 Data: <&#176; n&#204;w           > B0 01 6E CC 77 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000177CC6F6BD0, 16 bytes long.
 Data: <  n&#204;w           > 88 01 6E CC 77 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000177CC6F0B30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000177CC6F62C0, 16 bytes long.
 Data: <` n&#204;w           > 60 01 6E CC 77 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000177CC6E0160, 320 bytes long.
 Data: <&#192;bo&#204;w   0 o&#204;w   > C0 62 6F CC 77 01 00 00 30 0B 6F CC 77 01 00 00 
{277} normal block at 0x00000177CC6F69F0, 16 bytes long.
 Data: <&#224;ro&#204;w           > E0 72 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000177CC6F6540, 16 bytes long.
 Data: <&#184;ro&#204;w           > B8 72 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000177CC6F07D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000177CC6F6B30, 16 bytes long.
 Data: < ro&#204;w           > 90 72 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000177CC6F0830, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000177CC6F6220, 16 bytes long.
 Data: <&#216;qo&#204;w           > D8 71 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000177CC6F6270, 16 bytes long.
 Data: <&#176;qo&#204;w           > B0 71 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000177CC6F6130, 16 bytes long.
 Data: < qo&#204;w           > 88 71 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000177CC6F6F90, 16 bytes long.
 Data: <`qo&#204;w           > 60 71 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000177CC6F6630, 16 bytes long.
 Data: <8qo&#204;w           > 38 71 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000177CC6F61D0, 16 bytes long.
 Data: < qo&#204;w           > 10 71 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000177CC6F6B80, 16 bytes long.
 Data: <PXo&#204;w           > 50 58 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000177CC6F5850, 40 bytes long.
 Data: < ko&#204;w   @Q\&#206;w   > 80 6B 6F CC 77 01 00 00 40 51 5C CE 77 01 00 00 
{263} normal block at 0x00000177CC6F7030, 16 bytes long.
 Data: <&#240;po&#204;w           > F0 70 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000177CC6F6810, 16 bytes long.
 Data: <&#200;po&#204;w           > C8 70 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000177CC6F0710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000177CC6F6180, 16 bytes long.
 Data: <&#160;po&#204;w           > A0 70 6F CC 77 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000177CC6F70A0, 992 bytes long.
 Data: < ao&#204;w     o&#204;w   > 80 61 6F CC 77 01 00 00 10 07 6F CC 77 01 00 00 
{95} normal block at 0x00000177CC6F09B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000177CC6EE770, 16 bytes long.
 Data: <&#160; n&#204;w           > A0 0B 6E CC 77 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000177CC6E0BA0, 40 bytes long.
 Data: <p&#231;n&#204;w   &#176;	o&#204;w   > 70 E7 6E CC 77 01 00 00 B0 09 6F CC 77 01 00 00 
{72} normal block at 0x00000177CC6EE680, 16 bytes long.
 Data: < &#234;9V&#246;           > 80 EA 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000177CC6EDFF0, 16 bytes long.
 Data: <@&#233;9V&#246;           > 40 E9 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000177CC6EE090, 16 bytes long.
 Data: <&#248;W6V&#246;           > F8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000177CC6EE360, 16 bytes long.
 Data: <&#216;W6V&#246;           > D8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000177CC6EE220, 16 bytes long.
 Data: <P 6V&#246;           > 50 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000177CC6EDE60, 16 bytes long.
 Data: <0 6V&#246;           > 30 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000177CC6EE0E0, 16 bytes long.
 Data: <&#224; 6V&#246;           > E0 02 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000177CC6EE720, 16 bytes long.
 Data: <  6V&#246;           > 10 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000177CC6EE590, 16 bytes long.
 Data: <p 6V&#246;           > 70 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000177CC6EDDC0, 16 bytes long.
 Data: < &#192;4V&#246;           > 18 C0 34 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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