Task 38612652

Name hif2a_A39_A14_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND8470_0
Workunit 31565235
Created 16 Apr 2026, 9:59:39 UTC
Sent 16 Apr 2026, 9:59:48 UTC
Report deadline 21 Apr 2026, 9:59:48 UTC
Received 17 Apr 2026, 4:23:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 3 hours 7 min 32 sec
CPU time 3 hours 7 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 476.96 MB
Peak swap size 12.64 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:56:56 (15788): wrapper (7.9.26016): starting
02:56:56 (15788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A14_0.pdb
QB_A39_A14_0.xml
QB_A39_A14.inpcrd
QB_A39_A14_input.yaml
QB_A39_A14.pdb
QB_A39_A14.prmtop
QB_A39_A14_sys.xml
run.bat
run.sh
02:56:57 (15788): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:56:57 (15788): 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:\Boinc\004\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:\Boinc\004\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
06:22:07 (15788): C:/Windows/system32/cmd.exe exited; CPU time 11252.859375
06:22:07 (15788): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 401200335 bytes.
Dumping objects ->
{3835556} normal block at 0x00000221CE814950, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x00000221D0636F90, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x00000221D0636CF0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x00000221D0636C90, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x00000221D0636D50, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x00000221CE814870, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x00000221CE87A140, 140 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) : {3835467} normal block at 0x00000221CE80DB40, 8 bytes long.
 Data: <  &#237;&#206;!   > 00 00 ED CE 21 02 00 00 
{3834691} normal block at 0x00000221CE87A3B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000221CE80DAF0, 8 bytes long.
 Data: < &#215; &#206;!   > 10 D7 7F CE 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000221CE800C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000221CE801EC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000221CE8155B0, 16 bytes long.
 Data: < f &#206;!           > 18 66 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000221CE815380, 16 bytes long.
 Data: <&#240;e &#206;!           > F0 65 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000221CE810DA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000221CE816280, 16 bytes long.
 Data: <&#200;e &#206;!           > C8 65 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000221CE815510, 16 bytes long.
 Data: <&#160;e &#206;!           > A0 65 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000221CE815470, 16 bytes long.
 Data: <xe &#206;!           > 78 65 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000221CE815560, 16 bytes long.
 Data: <Pe &#206;!           > 50 65 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000221CE814AA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000221CE815AB0, 16 bytes long.
 Data: <H  &#206;!           > 48 07 80 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000221CE8112E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000221CE8156F0, 16 bytes long.
 Data: <   &#206;!           > 20 07 80 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000221CE815A60, 16 bytes long.
 Data: <&#248;  &#206;!           > F8 06 80 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000221CE815C90, 16 bytes long.
 Data: <&#208;  &#206;!           > D0 06 80 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000221CE815830, 16 bytes long.
 Data: <&#168;  &#206;!           > A8 06 80 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000221CE815B50, 16 bytes long.
 Data: <   &#206;!           > 80 06 80 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000221CE815330, 16 bytes long.
 Data: <X  &#206;!           > 58 06 80 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000221CE810A40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000221CE816230, 16 bytes long.
 Data: <0  &#206;!           > 30 06 80 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000221CE800630, 320 bytes long.
 Data: <0b &#206;!   @  &#206;!   > 30 62 81 CE 21 02 00 00 40 0A 81 CE 21 02 00 00 
{277} normal block at 0x00000221CE815E70, 16 bytes long.
 Data: <0e &#206;!           > 30 65 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000221CE8157E0, 16 bytes long.
 Data: < e &#206;!           > 08 65 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000221CE811160, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000221CE816000, 16 bytes long.
 Data: <&#224;d &#206;!           > E0 64 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000221CE811400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000221CE8161E0, 16 bytes long.
 Data: <(d &#206;!           > 28 64 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000221CE815A10, 16 bytes long.
 Data: < d &#206;!           > 00 64 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000221CE8158D0, 16 bytes long.
 Data: <&#216;c &#206;!           > D8 63 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000221CE815920, 16 bytes long.
 Data: <&#176;c &#206;!           > B0 63 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000221CE8160F0, 16 bytes long.
 Data: < c &#206;!           > 88 63 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000221CE815740, 16 bytes long.
 Data: <`c &#206;!           > 60 63 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000221CE816190, 16 bytes long.
 Data: < H &#206;!           > 00 48 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000221CE814800, 40 bytes long.
 Data: < a &#206;!   pH &#206;!   > 90 61 81 CE 21 02 00 00 70 48 81 CE 21 02 00 00 
{263} normal block at 0x00000221CE816140, 16 bytes long.
 Data: <@c &#206;!           > 40 63 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000221CE815790, 16 bytes long.
 Data: < c &#206;!           > 18 63 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000221CE810CE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000221CE815420, 16 bytes long.
 Data: <&#240;b &#206;!           > F0 62 81 CE 21 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000221CE8162F0, 992 bytes long.
 Data: < T &#206;!   &#224;  &#206;!   > 20 54 81 CE 21 02 00 00 E0 0C 81 CE 21 02 00 00 
{95} normal block at 0x00000221CE811640, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000221CE80DD70, 16 bytes long.
 Data: <P&#238; &#206;!           > 50 EE 7F CE 21 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000221CE7FEE50, 40 bytes long.
 Data: <p&#221; &#206;!   @  &#206;!   > 70 DD 80 CE 21 02 00 00 40 16 81 CE 21 02 00 00 
{72} normal block at 0x00000221CE80D820, 16 bytes long.
 Data: < &#234; &#219;&#247;           > 80 EA 1A DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000221CE80D0F0, 16 bytes long.
 Data: <@&#233; &#219;&#247;           > 40 E9 1A DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000221CE80D5A0, 16 bytes long.
 Data: <&#248;W &#219;&#247;           > F8 57 17 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000221CE80D7D0, 16 bytes long.
 Data: <&#216;W &#219;&#247;           > D8 57 17 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000221CE80DCD0, 16 bytes long.
 Data: <P  &#219;&#247;           > 50 04 17 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000221CE80DA00, 16 bytes long.
 Data: <0  &#219;&#247;           > 30 04 17 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000221CE80DBE0, 16 bytes long.
 Data: <&#224;  &#219;&#247;           > E0 02 17 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000221CE80DE60, 16 bytes long.
 Data: <   &#219;&#247;           > 10 04 17 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000221CE80D6E0, 16 bytes long.
 Data: <p  &#219;&#247;           > 70 04 17 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000221CE80D960, 16 bytes long.
 Data: < &#192; &#219;&#247;           > 18 C0 15 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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