Task 38614944

Name hif2a_A26_A16_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND2075_0
Workunit 31567269
Created 17 Apr 2026, 14:25:03 UTC
Sent 17 Apr 2026, 14:25:08 UTC
Report deadline 22 Apr 2026, 14:25:08 UTC
Received 20 Apr 2026, 16:43:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 601458
Run time 16 hours 59 min 18 sec
CPU time 16 hours 47 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,134.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 397.26 MB
Peak swap size 6.38 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:44:55 (36896): wrapper (7.9.26016): starting
17:44:55 (36896): 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
17:44:56 (36896): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:44:56 (36896): 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
10:42:30 (36896): C:/Windows/system32/cmd.exe exited; CPU time 60434.593750
10:42:30 (36896): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1068878448 bytes.
Dumping objects ->
{3835202} normal block at 0x0000027B71974AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x0000027B71974C60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000027B719749C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x0000027B71974B80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000027B71974790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x0000027B73723DC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835116} normal block at 0x0000027B7373C580, 85 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) : {3835113} normal block at 0x0000027B7196D710, 8 bytes long.
 Data: <  &#221;q{   > 00 00 DD 71 7B 02 00 00 
{3834519} normal block at 0x0000027B7373CB20, 85 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 0x0000027B7196D990, 8 bytes long.
 Data: <@-xs{   > 40 2D 78 73 7B 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000027B71960BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027B71962210, 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 0x0000027B719753E0, 16 bytes long.
 Data: <8e&#151;q{           > 38 65 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027B71975890, 16 bytes long.
 Data: < e&#151;q{           > 10 65 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027B71971320, 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 0x0000027B71975390, 16 bytes long.
 Data: <&#232;d&#151;q{           > E8 64 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027B719756B0, 16 bytes long.
 Data: <&#192;d&#151;q{           > C0 64 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027B71975A70, 16 bytes long.
 Data: < d&#151;q{           > 98 64 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027B719760B0, 16 bytes long.
 Data: <pd&#151;q{           > 70 64 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027B71974870, 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 0x0000027B71975E30, 16 bytes long.
 Data: <&#200;&#241;&#149;q{           > C8 F1 95 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027B719707E0, 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 0x0000027B71975340, 16 bytes long.
 Data: <&#160;&#241;&#149;q{           > A0 F1 95 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027B71975C50, 16 bytes long.
 Data: <x&#241;&#149;q{           > 78 F1 95 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027B71976100, 16 bytes long.
 Data: <P&#241;&#149;q{           > 50 F1 95 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027B71975430, 16 bytes long.
 Data: <(&#241;&#149;q{           > 28 F1 95 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027B71975BB0, 16 bytes long.
 Data: < &#241;&#149;q{           > 00 F1 95 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027B71975840, 16 bytes long.
 Data: <&#216;&#240;&#149;q{           > D8 F0 95 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027B71970780, 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 0x0000027B71975610, 16 bytes long.
 Data: <&#176;&#240;&#149;q{           > B0 F0 95 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027B7195F0B0, 320 bytes long.
 Data: < V&#151;q{     &#151;q{   > 10 56 97 71 7B 02 00 00 80 07 97 71 7B 02 00 00 
{268} normal block at 0x0000027B71975B10, 16 bytes long.
 Data: <Pd&#151;q{           > 50 64 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027B719752F0, 16 bytes long.
 Data: <(d&#151;q{           > 28 64 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027B71970960, 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 0x0000027B71975930, 16 bytes long.
 Data: < d&#151;q{           > 00 64 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027B71970F60, 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 0x0000027B71975D90, 16 bytes long.
 Data: <Hc&#151;q{           > 48 63 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027B719754D0, 16 bytes long.
 Data: < c&#151;q{           > 20 63 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027B71975FC0, 16 bytes long.
 Data: <&#248;b&#151;q{           > F8 62 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027B719757F0, 16 bytes long.
 Data: <&#208;b&#151;q{           > D0 62 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027B719757A0, 16 bytes long.
 Data: <&#168;b&#151;q{           > A8 62 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027B71976010, 16 bytes long.
 Data: < b&#151;q{           > 80 62 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027B71975700, 16 bytes long.
 Data: <@F&#151;q{           > 40 46 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027B71974640, 40 bytes long.
 Data: < W&#151;q{   &#192;=rs{   > 00 57 97 71 7B 02 00 00 C0 3D 72 73 7B 02 00 00 
{254} normal block at 0x0000027B71975750, 16 bytes long.
 Data: <`b&#151;q{           > 60 62 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000027B71975660, 16 bytes long.
 Data: <8b&#151;q{           > 38 62 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000027B71970E40, 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 0x0000027B71975DE0, 16 bytes long.
 Data: < b&#151;q{           > 10 62 97 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000027B71976210, 992 bytes long.
 Data: <&#224;]&#151;q{   @ &#151;q{   > E0 5D 97 71 7B 02 00 00 40 0E 97 71 7B 02 00 00 
{86} normal block at 0x0000027B71970720, 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 0x0000027B7196DDF0, 16 bytes long.
 Data: <&#176;&#237;&#149;q{           > B0 ED 95 71 7B 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000027B7195EDB0, 40 bytes long.
 Data: <&#240;&#221;&#150;q{     &#151;q{   > F0 DD 96 71 7B 02 00 00 20 07 97 71 7B 02 00 00 
{63} normal block at 0x0000027B7196D7B0, 16 bytes long.
 Data: < &#234;&#148;&#240;&#247;           > 80 EA 94 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027B7196DA80, 16 bytes long.
 Data: <@&#233;&#148;&#240;&#247;           > 40 E9 94 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027B7196D8A0, 16 bytes long.
 Data: <&#248;W&#145;&#240;&#247;           > F8 57 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027B7196D6C0, 16 bytes long.
 Data: <&#216;W&#145;&#240;&#247;           > D8 57 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027B7196DAD0, 16 bytes long.
 Data: <P &#145;&#240;&#247;           > 50 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027B7196D1C0, 16 bytes long.
 Data: <0 &#145;&#240;&#247;           > 30 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027B7196D620, 16 bytes long.
 Data: <&#224; &#145;&#240;&#247;           > E0 02 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000027B7196DA30, 16 bytes long.
 Data: <  &#145;&#240;&#247;           > 10 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000027B7196D490, 16 bytes long.
 Data: <p &#145;&#240;&#247;           > 70 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000027B7196D9E0, 16 bytes long.
 Data: < &#192; &#240;&#247;           > 18 C0 8F F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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