Task 38615210

Name hif2a_2_A29_A37_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND9326_0
Workunit 31567512
Created 17 Apr 2026, 16:47:32 UTC
Sent 17 Apr 2026, 16:56:22 UTC
Report deadline 22 Apr 2026, 16:56:22 UTC
Received 18 Apr 2026, 16:19:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619497
Run time 4 hours 45 min 50 sec
CPU time 4 hours 23 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,905.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 404.73 MB
Peak swap size 1.91 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
07:35:00 (4200): wrapper (7.9.26016): starting
07:35:00 (4200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A37_0.pdb
QB_A29_A37_0.xml
QB_A29_A37.inpcrd
QB_A29_A37_input.yaml
QB_A29_A37.pdb
QB_A29_A37.prmtop
QB_A29_A37_sys.xml
run.bat
run.sh
07:35:01 (4200): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:35:01 (4200): 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
12:19:16 (4200): C:/Windows/system32/cmd.exe exited; CPU time 15783.140625
12:19:16 (4200): 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: 219240027 bytes.
Dumping objects ->
{3835302} normal block at 0x000001B2D1A50F50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001B2D1A50D20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000001B2D1A51260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x000001B2D1A50CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001B2D1A51180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x000001B2D1BF77E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001B2D1C0F420, 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) : {3835213} normal block at 0x000001B2CFFA74A0, 8 bytes long.
 Data: <  &#166;&#209;&#178;   > 00 00 A6 D1 B2 01 00 00 
{3834564} normal block at 0x000001B2D1C0F790, 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 0x000001B2CFFA7F40, 8 bytes long.
 Data: < &#230; &#208;&#178;   > 80 E6 08 D0 B2 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B2CFFB2F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B2CFF961D0, 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 0x000001B2CFFB42D0, 16 bytes long.
 Data: < S&#251;&#207;&#178;           > 08 53 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B2CFFB4230, 16 bytes long.
 Data: <&#224;R&#251;&#207;&#178;           > E0 52 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B2CFFAC330, 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 0x000001B2CFFB4960, 16 bytes long.
 Data: <&#184;R&#251;&#207;&#178;           > B8 52 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B2CFFB41E0, 16 bytes long.
 Data: < R&#251;&#207;&#178;           > 90 52 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B2CFFB4870, 16 bytes long.
 Data: <hR&#251;&#207;&#178;           > 68 52 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B2CFFB4190, 16 bytes long.
 Data: <@R&#251;&#207;&#178;           > 40 52 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B2CFFAE210, 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 0x000001B2CFFB3F60, 16 bytes long.
 Data: <ha&#249;&#207;&#178;           > 68 61 F9 CF B2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B2CFFAC990, 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 0x000001B2CFFB4460, 16 bytes long.
 Data: <@a&#249;&#207;&#178;           > 40 61 F9 CF B2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B2CFFB4550, 16 bytes long.
 Data: < a&#249;&#207;&#178;           > 18 61 F9 CF B2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B2CFFB4140, 16 bytes long.
 Data: <&#240;`&#249;&#207;&#178;           > F0 60 F9 CF B2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B2CFFB47D0, 16 bytes long.
 Data: <&#200;`&#249;&#207;&#178;           > C8 60 F9 CF B2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B2CFFB40F0, 16 bytes long.
 Data: <&#160;`&#249;&#207;&#178;           > A0 60 F9 CF B2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B2CFFB4050, 16 bytes long.
 Data: <x`&#249;&#207;&#178;           > 78 60 F9 CF B2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B2CFFAC570, 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 0x000001B2CFFB4B90, 16 bytes long.
 Data: <P`&#249;&#207;&#178;           > 50 60 F9 CF B2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B2CFF96050, 320 bytes long.
 Data: < K&#251;&#207;&#178;   p&#197;&#250;&#207;&#178;   > 90 4B FB CF B2 01 00 00 70 C5 FA CF B2 01 00 00 
{272} normal block at 0x000001B2CFFB40A0, 16 bytes long.
 Data: < R&#251;&#207;&#178;           > 20 52 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B2CFFB3F10, 16 bytes long.
 Data: <&#248;Q&#251;&#207;&#178;           > F8 51 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B2CFFAC030, 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 0x000001B2CFFB3EC0, 16 bytes long.
 Data: <&#208;Q&#251;&#207;&#178;           > D0 51 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B2CFFABFD0, 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 0x000001B2CFFB4000, 16 bytes long.
 Data: < Q&#251;&#207;&#178;           > 18 51 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B2CFFB4370, 16 bytes long.
 Data: <&#240;P&#251;&#207;&#178;           > F0 50 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B2CFFB3E70, 16 bytes long.
 Data: <&#200;P&#251;&#207;&#178;           > C8 50 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B2CFFB4820, 16 bytes long.
 Data: <&#160;P&#251;&#207;&#178;           > A0 50 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B2CFFB3FB0, 16 bytes long.
 Data: <xP&#251;&#207;&#178;           > 78 50 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B2CFFB4DC0, 16 bytes long.
 Data: <PP&#251;&#207;&#178;           > 50 50 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B2CFFB4280, 16 bytes long.
 Data: < &#222;&#250;&#207;&#178;           > 90 DE FA CF B2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B2CFFADE90, 40 bytes long.
 Data: < B&#251;&#207;&#178;   &#224;w&#191;&#209;&#178;   > 80 42 FB CF B2 01 00 00 E0 77 BF D1 B2 01 00 00 
{258} normal block at 0x000001B2CFFB4C80, 16 bytes long.
 Data: <0P&#251;&#207;&#178;           > 30 50 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B2CFFB44B0, 16 bytes long.
 Data: < P&#251;&#207;&#178;           > 08 50 FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B2CFFACA50, 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 0x000001B2CFFB4BE0, 16 bytes long.
 Data: <&#224;O&#251;&#207;&#178;           > E0 4F FB CF B2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B2CFFB4FE0, 992 bytes long.
 Data: <&#224;K&#251;&#207;&#178;   P&#202;&#250;&#207;&#178;   > E0 4B FB CF B2 01 00 00 50 CA FA CF B2 01 00 00 
{90} normal block at 0x000001B2CFFAC450, 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 0x000001B2CFFA76D0, 16 bytes long.
 Data: < &#222;&#250;&#207;&#178;           > 20 DE FA CF B2 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B2CFFADE20, 40 bytes long.
 Data: <&#208;v&#250;&#207;&#178;   P&#196;&#250;&#207;&#178;   > D0 76 FA CF B2 01 00 00 50 C4 FA CF B2 01 00 00 
{67} normal block at 0x000001B2CFFA7A90, 16 bytes long.
 Data: < &#234;&#203; &#246;           > 80 EA CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B2CFFA7220, 16 bytes long.
 Data: <@&#233;&#203; &#246;           > 40 E9 CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B2CFFA7EF0, 16 bytes long.
 Data: <&#248;W&#200; &#246;           > F8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B2CFFA71D0, 16 bytes long.
 Data: <&#216;W&#200; &#246;           > D8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B2CFFA7180, 16 bytes long.
 Data: <P &#200; &#246;           > 50 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B2CFFA8030, 16 bytes long.
 Data: <0 &#200; &#246;           > 30 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B2CFFA7A40, 16 bytes long.
 Data: <&#224; &#200; &#246;           > E0 02 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B2CFFA75E0, 16 bytes long.
 Data: <  &#200; &#246;           > 10 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B2CFFA7590, 16 bytes long.
 Data: <p &#200; &#246;           > 70 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B2CFFA7C70, 16 bytes long.
 Data: < &#192;&#198; &#246;           > 18 C0 C6 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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