Task 38609956

Name hif2a_A28_A22_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND0439_1
Workunit 31562300
Created 15 Apr 2026, 4:54:08 UTC
Sent 15 Apr 2026, 4:54:14 UTC
Report deadline 20 Apr 2026, 4:54:14 UTC
Received 16 Apr 2026, 0:27:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 3 hours 0 min 11 sec
CPU time 3 hours 0 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 456.89 MB
Peak swap size 6.46 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:29:21 (9208): wrapper (7.9.26016): starting
23:29:21 (9208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
23:29:22 (9208): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:29:22 (9208): 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
02:27:21 (9208): C:/Windows/system32/cmd.exe exited; CPU time 10811.781250
02:27:21 (9208): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 140230291 bytes.
Dumping objects ->
{3835360} normal block at 0x0000020041DB7530, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835349} normal block at 0x0000020040184410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835338} normal block at 0x00000200401844F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835327} normal block at 0x00000200401843A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x0000020040184250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835285} normal block at 0x0000020041D68CF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835272} normal block at 0x000002004017CF80, 8 bytes long.
 Data: <  R@    > 00 00 52 40 00 02 00 00 
{3833957} normal block at 0x000002004017CBC0, 8 bytes long.
 Data: < E&#223;A    > 10 45 DF 41 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020040171A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002004016C940, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000200401850F0, 16 bytes long.
 Data: <h` @            > 68 60 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020040185B40, 16 bytes long.
 Data: <@` @            > 40 60 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020040180910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000200401855F0, 16 bytes long.
 Data: < ` @            > 18 60 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000200401858C0, 16 bytes long.
 Data: <&#240;_ @            > F0 5F 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020040184E70, 16 bytes long.
 Data: <&#200;_ @            > C8 5F 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020040184F60, 16 bytes long.
 Data: <&#160;_ @            > A0 5F 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020040184720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000020040185AF0, 16 bytes long.
 Data: <&#248;  @            > F8 0D 17 40 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020040180490, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000020040185C30, 16 bytes long.
 Data: <&#208;  @            > D0 0D 17 40 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020040185CD0, 16 bytes long.
 Data: <&#168;  @            > A8 0D 17 40 00 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020040185C80, 16 bytes long.
 Data: <   @            > 80 0D 17 40 00 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020040185370, 16 bytes long.
 Data: <X  @            > 58 0D 17 40 00 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020040185870, 16 bytes long.
 Data: <0  @            > 30 0D 17 40 00 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020040185320, 16 bytes long.
 Data: <   @            > 08 0D 17 40 00 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020040180A30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020040185820, 16 bytes long.
 Data: <&#224;  @            > E0 0C 17 40 00 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020040170CE0, 320 bytes long.
 Data: < X @    0  @    > 20 58 18 40 00 02 00 00 30 0A 18 40 00 02 00 00 
{274} normal block at 0x00000200401855A0, 16 bytes long.
 Data: < _ @            > 80 5F 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020040185640, 16 bytes long.
 Data: <X_ @            > 58 5F 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020040180430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000020040184EC0, 16 bytes long.
 Data: <0_ @            > 30 5F 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020040180610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000020040185280, 16 bytes long.
 Data: <x^ @            > 78 5E 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020040185780, 16 bytes long.
 Data: <P^ @            > 50 5E 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000200401852D0, 16 bytes long.
 Data: <(^ @            > 28 5E 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020040185730, 16 bytes long.
 Data: < ^ @            > 00 5E 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000200401857D0, 16 bytes long.
 Data: <&#216;] @            > D8 5D 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000200401856E0, 16 bytes long.
 Data: <&#176;] @            > B0 5D 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020040185AA0, 16 bytes long.
 Data: <&#192;B @            > C0 42 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000200401842C0, 40 bytes long.
 Data: <&#160;Z @    &#240;&#140;&#214;A    > A0 5A 18 40 00 02 00 00 F0 8C D6 41 00 02 00 00 
{260} normal block at 0x0000020040185410, 16 bytes long.
 Data: < ] @            > 90 5D 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020040184E20, 16 bytes long.
 Data: <h] @            > 68 5D 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020040181150, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000020040185BE0, 16 bytes long.
 Data: <@] @            > 40 5D 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020040185D40, 992 bytes long.
 Data: <&#224;[ @    P  @    > E0 5B 18 40 00 02 00 00 50 11 18 40 00 02 00 00 
{92} normal block at 0x00000200401810F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002004017D750, 16 bytes long.
 Data: <@F @            > 40 46 18 40 00 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020040184640, 40 bytes long.
 Data: <P&#215; @    &#240;  @    > 50 D7 17 40 00 02 00 00 F0 10 18 40 00 02 00 00 
{69} normal block at 0x000002004017CD00, 16 bytes long.
 Data: < &#234;[)&#247;           > 80 EA 5B 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002004017D570, 16 bytes long.
 Data: <@&#233;[)&#247;           > 40 E9 5B 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002004017D430, 16 bytes long.
 Data: <&#248;WX)&#247;           > F8 57 58 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002004017CC10, 16 bytes long.
 Data: <&#216;WX)&#247;           > D8 57 58 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002004017CB70, 16 bytes long.
 Data: <P X)&#247;           > 50 04 58 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002004017D340, 16 bytes long.
 Data: <0 X)&#247;           > 30 04 58 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002004017C990, 16 bytes long.
 Data: <&#224; X)&#247;           > E0 02 58 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002004017D520, 16 bytes long.
 Data: <  X)&#247;           > 10 04 58 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002004017C9E0, 16 bytes long.
 Data: <p X)&#247;           > 70 04 58 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002004017D250, 16 bytes long.
 Data: < &#192;V)&#247;           > 18 C0 56 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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