Task 38613163

Name hif2a_A26_A16_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND1183_0
Workunit 31565686
Created 16 Apr 2026, 16:31:34 UTC
Sent 16 Apr 2026, 16:31:41 UTC
Report deadline 21 Apr 2026, 16:31:41 UTC
Received 17 Apr 2026, 20:55:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651871
Run time 3 hours 42 min 53 sec
CPU time 3 hours 42 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,690.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.35 MB
Peak swap size 9.45 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
19:26:12 (7572): wrapper (7.9.26016): starting
19:26:12 (7572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A16_0.pdb
QB_A26_A16_0.xml
QB_A26_A16.inpcrd
QB_A26_A16_input.yaml
QB_A26_A16.pdb
QB_A26_A16.prmtop
QB_A26_A16_sys.xml
run.bat
run.sh
19:26:15 (7572): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:26:15 (7572): 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\2\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\2\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
22:54:41 (7572): C:/Windows/system32/cmd.exe exited; CPU time 13373.296875
22:54:41 (7572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 122935707 bytes.
Dumping objects ->
{3835306} normal block at 0x00000189EBAC1410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x00000189EBAC0D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x00000189EBAC14F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x00000189EBAC0A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000189EBAC0B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x00000189EBBB3750, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000189E9E28130, 180 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) : {3835217} normal block at 0x00000189E9DF8EB0, 8 bytes long.
 Data: <  &#145;&#235;&#137;   > 00 00 91 EB 89 01 00 00 
{3834572} normal block at 0x00000189E9E285E0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000189E9DF8500, 8 bytes long.
 Data: <` &#196;&#235;&#137;   > 60 1B C4 EB 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000189E9E02080, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000189E9DEAE20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000189E9E03D90, 16 bytes long.
 Data: <&#184;B&#224;&#233;&#137;           > B8 42 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000189E9E03D40, 16 bytes long.
 Data: <&#144;B&#224;&#233;&#137;           > 90 42 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000189E9DFE5B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000189E9E036B0, 16 bytes long.
 Data: <hB&#224;&#233;&#137;           > 68 42 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000189E9E03E30, 16 bytes long.
 Data: <@B&#224;&#233;&#137;           > 40 42 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000189E9E03750, 16 bytes long.
 Data: < B&#224;&#233;&#137;           > 18 42 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000189E9E03890, 16 bytes long.
 Data: <&#240;A&#224;&#233;&#137;           > F0 41 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000189E9DFD2A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000189E9E03840, 16 bytes long.
 Data: <x[&#222;&#233;&#137;           > 78 5B DE E9 89 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000189E9DFED30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000189E9E03660, 16 bytes long.
 Data: <P[&#222;&#233;&#137;           > 50 5B DE E9 89 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000189E9E03B60, 16 bytes long.
 Data: <([&#222;&#233;&#137;           > 28 5B DE E9 89 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000189E9E032A0, 16 bytes long.
 Data: < [&#222;&#233;&#137;           > 00 5B DE E9 89 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000189E9E03200, 16 bytes long.
 Data: <&#216;Z&#222;&#233;&#137;           > D8 5A DE E9 89 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000189E9E031B0, 16 bytes long.
 Data: <&#176;Z&#222;&#233;&#137;           > B0 5A DE E9 89 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000189E9E03DE0, 16 bytes long.
 Data: < Z&#222;&#233;&#137;           > 88 5A DE E9 89 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000189E9DFECD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000189E9E03610, 16 bytes long.
 Data: <`Z&#222;&#233;&#137;           > 60 5A DE E9 89 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000189E9DE5A60, 320 bytes long.
 Data: < 6&#224;&#233;&#137;   &#208;&#236;&#223;&#233;&#137;   > 10 36 E0 E9 89 01 00 00 D0 EC DF E9 89 01 00 00 
{268} normal block at 0x00000189E9E03160, 16 bytes long.
 Data: <&#208;A&#224;&#233;&#137;           > D0 41 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000189E9E03AC0, 16 bytes long.
 Data: <&#168;A&#224;&#233;&#137;           > A8 41 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000189E9DFEAF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000189E9E03570, 16 bytes long.
 Data: <&#128;A&#224;&#233;&#137;           > 80 41 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000189E9DFE850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000189E9E03390, 16 bytes long.
 Data: <&#200;@&#224;&#233;&#137;           > C8 40 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000189E9E03E80, 16 bytes long.
 Data: <&#160;@&#224;&#233;&#137;           > A0 40 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000189E9E03A70, 16 bytes long.
 Data: <x@&#224;&#233;&#137;           > 78 40 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000189E9E03700, 16 bytes long.
 Data: <P@&#224;&#233;&#137;           > 50 40 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000189E9E03F20, 16 bytes long.
 Data: <(@&#224;&#233;&#137;           > 28 40 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000189E9E037A0, 16 bytes long.
 Data: < @&#224;&#233;&#137;           > 00 40 E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000189E9E03480, 16 bytes long.
 Data: <P&#209;&#223;&#233;&#137;           > 50 D1 DF E9 89 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000189E9DFD150, 40 bytes long.
 Data: <&#128;4&#224;&#233;&#137;   P7&#187;&#235;&#137;   > 80 34 E0 E9 89 01 00 00 50 37 BB EB 89 01 00 00 
{254} normal block at 0x00000189E9E03980, 16 bytes long.
 Data: <&#224;?&#224;&#233;&#137;           > E0 3F E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000189E9E03520, 16 bytes long.
 Data: <&#184;?&#224;&#233;&#137;           > B8 3F E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000189E9DFEE50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000189E9E030C0, 16 bytes long.
 Data: <&#144;?&#224;&#233;&#137;           > 90 3F E0 E9 89 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000189E9E03F90, 992 bytes long.
 Data: <&#192;0&#224;&#233;&#137;   P&#238;&#223;&#233;&#137;   > C0 30 E0 E9 89 01 00 00 50 EE DF E9 89 01 00 00 
{86} normal block at 0x00000189E9DFEA30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000189E9DF80F0, 16 bytes long.
 Data: <&#224;&#215;&#223;&#233;&#137;           > E0 D7 DF E9 89 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000189E9DFD7E0, 40 bytes long.
 Data: <&#240;&#128;&#223;&#233;&#137;   0&#234;&#223;&#233;&#137;   > F0 80 DF E9 89 01 00 00 30 EA DF E9 89 01 00 00 
{63} normal block at 0x00000189E9DF8C30, 16 bytes long.
 Data: <&#128;&#234;&#203;&#166;&#246;           > 80 EA CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000189E9DF8370, 16 bytes long.
 Data: <@&#233;&#203;&#166;&#246;           > 40 E9 CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000189E9DF8320, 16 bytes long.
 Data: <&#248;W&#200;&#166;&#246;           > F8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000189E9DF8140, 16 bytes long.
 Data: <&#216;W&#200;&#166;&#246;           > D8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000189E9DF8F50, 16 bytes long.
 Data: <P &#200;&#166;&#246;           > 50 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000189E9DF8960, 16 bytes long.
 Data: <0 &#200;&#166;&#246;           > 30 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000189E9DF8410, 16 bytes long.
 Data: <&#224; &#200;&#166;&#246;           > E0 02 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000189E9DF8FA0, 16 bytes long.
 Data: <  &#200;&#166;&#246;           > 10 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000189E9DF84B0, 16 bytes long.
 Data: <p &#200;&#166;&#246;           > 70 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000189E9DF8A00, 16 bytes long.
 Data: < &#192;&#198;&#166;&#246;           > 18 C0 C6 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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