Task 38622335

Name hif2a_A28_A15_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND0782_1
Workunit 31563942
Created 20 Apr 2026, 16:45:05 UTC
Sent 20 Apr 2026, 16:45:12 UTC
Report deadline 25 Apr 2026, 16:45:12 UTC
Received 20 Apr 2026, 19:37:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650843
Run time 2 hours 52 min 41 sec
CPU time 2 hours 52 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,187.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.45 MB
Peak swap size 8.01 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:46:02 (1552): wrapper (7.9.26016): starting
12:46:02 (1552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A15_0.pdb
QB_A28_A15_0.xml
QB_A28_A15.inpcrd
QB_A28_A15_input.yaml
QB_A28_A15.pdb
QB_A28_A15.prmtop
QB_A28_A15_sys.xml
run.bat
run.sh
12:46:03 (1552): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:46:03 (1552): 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
15:37:32 (1552): C:/Windows/system32/cmd.exe exited; CPU time 10361.296875
15:37:32 (1552): 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: 159521495 bytes.
Dumping objects ->
{3835223} normal block at 0x0000028973223B40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000028973223A60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x0000028973223AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x0000028973223830, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000028973223600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x0000028975098000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835137} normal block at 0x00000289750AD1D0, 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) : {3835134} normal block at 0x000002897321DB10, 8 bytes long.
 Data: <  ms&#137;   > 00 00 6D 73 89 02 00 00 
{3834541} normal block at 0x00000289750AD330, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002897321DA20, 8 bytes long.
 Data: <&#208;$ u&#137;   > D0 24 0F 75 89 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000289732119A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002897320FBD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000028973224CB0, 16 bytes long.
 Data: <&#248;T"s&#137;           > F8 54 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028973225070, 16 bytes long.
 Data: <&#208;T"s&#137;           > D0 54 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028973220E10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000289732244E0, 16 bytes long.
 Data: <&#168;T"s&#137;           > A8 54 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028973224F80, 16 bytes long.
 Data: < T"s&#137;           > 80 54 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028973224C60, 16 bytes long.
 Data: <XT"s&#137;           > 58 54 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028973224800, 16 bytes long.
 Data: <0T"s&#137;           > 30 54 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028973223C90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000028973224FD0, 16 bytes long.
 Data: <&#168; !s&#137;           > A8 14 21 73 89 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000289732207B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000028973224AD0, 16 bytes long.
 Data: <  !s&#137;           > 80 14 21 73 89 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028973224F30, 16 bytes long.
 Data: <X !s&#137;           > 58 14 21 73 89 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028973225020, 16 bytes long.
 Data: <0 !s&#137;           > 30 14 21 73 89 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028973224EE0, 16 bytes long.
 Data: <  !s&#137;           > 08 14 21 73 89 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028973224E90, 16 bytes long.
 Data: <&#224; !s&#137;           > E0 13 21 73 89 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028973224DA0, 16 bytes long.
 Data: <&#184; !s&#137;           > B8 13 21 73 89 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028973220D50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000028973224E40, 16 bytes long.
 Data: <  !s&#137;           > 90 13 21 73 89 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028973211390, 320 bytes long.
 Data: <@N"s&#137;   P "s&#137;   > 40 4E 22 73 89 02 00 00 50 0D 22 73 89 02 00 00 
{275} normal block at 0x0000028973224B20, 16 bytes long.
 Data: < T"s&#137;           > 10 54 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028973224990, 16 bytes long.
 Data: <&#232;S"s&#137;           > E8 53 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028973220810, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000028973224B70, 16 bytes long.
 Data: <&#192;S"s&#137;           > C0 53 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000289732211D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000028973224350, 16 bytes long.
 Data: < S"s&#137;           > 08 53 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028973224760, 16 bytes long.
 Data: <&#224;R"s&#137;           > E0 52 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000289732249E0, 16 bytes long.
 Data: <&#184;R"s&#137;           > B8 52 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028973224620, 16 bytes long.
 Data: < R"s&#137;           > 90 52 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028973224DF0, 16 bytes long.
 Data: <hR"s&#137;           > 68 52 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000289732247B0, 16 bytes long.
 Data: <@R"s&#137;           > 40 52 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028973224940, 16 bytes long.
 Data: <p6"s&#137;           > 70 36 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028973223670, 40 bytes long.
 Data: <@I"s&#137;     	u&#137;   > 40 49 22 73 89 02 00 00 00 80 09 75 89 02 00 00 
{261} normal block at 0x0000028973224300, 16 bytes long.
 Data: < R"s&#137;           > 20 52 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028973224D50, 16 bytes long.
 Data: <&#248;Q"s&#137;           > F8 51 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028973220C30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000289732246C0, 16 bytes long.
 Data: <&#208;Q"s&#137;           > D0 51 22 73 89 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000289732251D0, 992 bytes long.
 Data: <&#192;F"s&#137;   0 "s&#137;   > C0 46 22 73 89 02 00 00 30 0C 22 73 89 02 00 00 
{93} normal block at 0x0000028973220ED0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002897321D7F0, 16 bytes long.
 Data: <p&#215; s&#137;           > 70 D7 20 73 89 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002897320D770, 40 bytes long.
 Data: <&#240;&#215;!s&#137;   &#208; "s&#137;   > F0 D7 21 73 89 02 00 00 D0 0E 22 73 89 02 00 00 
{70} normal block at 0x000002897321D070, 16 bytes long.
 Data: < &#234;&#243;&#138;&#247;           > 80 EA F3 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002897321D2F0, 16 bytes long.
 Data: <@&#233;&#243;&#138;&#247;           > 40 E9 F3 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002897321DB60, 16 bytes long.
 Data: <&#248;W&#240;&#138;&#247;           > F8 57 F0 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002897321D930, 16 bytes long.
 Data: <&#216;W&#240;&#138;&#247;           > D8 57 F0 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002897321D4D0, 16 bytes long.
 Data: <P &#240;&#138;&#247;           > 50 04 F0 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002897321CE40, 16 bytes long.
 Data: <0 &#240;&#138;&#247;           > 30 04 F0 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002897321D7A0, 16 bytes long.
 Data: <&#224; &#240;&#138;&#247;           > E0 02 F0 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002897321DAC0, 16 bytes long.
 Data: <  &#240;&#138;&#247;           > 10 04 F0 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002897321D570, 16 bytes long.
 Data: <p &#240;&#138;&#247;           > 70 04 F0 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002897321CF80, 16 bytes long.
 Data: < &#192;&#238;&#138;&#247;           > 18 C0 EE 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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