Task 38607361

Name hif2a_A28_A15_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND0782_0
Workunit 31560863
Created 14 Apr 2026, 9:46:40 UTC
Sent 14 Apr 2026, 9:47:03 UTC
Report deadline 19 Apr 2026, 9:47:03 UTC
Received 15 Apr 2026, 0:03:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605003
Run time 2 hours 55 min 41 sec
CPU time 2 hours 55 min 41 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 476.62 MB
Peak swap size 12.65 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:41:25 (32060): wrapper (7.9.26016): starting
22:41:25 (32060): 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
22:41:26 (32060): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:41:26 (32060): 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\005\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:\Boinc\005\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
02:01:35 (32060): C:/Windows/system32/cmd.exe exited; CPU time 10541.328125
02:01:35 (32060): 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: 403766123 bytes.
Dumping objects ->
{3835647} normal block at 0x0000016755014C50, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835636} normal block at 0x0000016756DC6D10, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835625} normal block at 0x0000016756DC7010, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835614} normal block at 0x0000016756DC6950, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835603} normal block at 0x0000016756DC6CB0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835572} normal block at 0x00000167550147F0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835561} normal block at 0x000001675507A270, 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) : {3835558} normal block at 0x000001675500DD40, 8 bytes long.
 Data: <  @Ug   > 00 00 40 55 67 01 00 00 
{3834731} normal block at 0x000001675507A0D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001675500D8E0, 8 bytes long.
 Data: <p&#215;&#255;Tg   > 70 D7 FF 54 67 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000016755000CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000016755002790, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000016755015570, 16 bytes long.
 Data: <xf Ug           > 78 66 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016755015C00, 16 bytes long.
 Data: <Pf Ug           > 50 66 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016755010F20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000016755015AC0, 16 bytes long.
 Data: <(f Ug           > 28 66 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016755015BB0, 16 bytes long.
 Data: < f Ug           > 00 66 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000167550161A0, 16 bytes long.
 Data: <&#216;e Ug           > D8 65 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016755015890, 16 bytes long.
 Data: <&#176;e Ug           > B0 65 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000167550148D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000016755015840, 16 bytes long.
 Data: <&#200;&#242;&#255;Tg           > C8 F2 FF 54 67 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000167550115E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000167550160B0, 16 bytes long.
 Data: <&#160;&#242;&#255;Tg           > A0 F2 FF 54 67 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016755015A70, 16 bytes long.
 Data: <x&#242;&#255;Tg           > 78 F2 FF 54 67 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016755016240, 16 bytes long.
 Data: <P&#242;&#255;Tg           > 50 F2 FF 54 67 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016755016150, 16 bytes long.
 Data: <(&#242;&#255;Tg           > 28 F2 FF 54 67 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016755015C50, 16 bytes long.
 Data: < &#242;&#255;Tg           > 00 F2 FF 54 67 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000167550157F0, 16 bytes long.
 Data: <&#216;&#241;&#255;Tg           > D8 F1 FF 54 67 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000167550108C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000016755015FC0, 16 bytes long.
 Data: <&#176;&#241;&#255;Tg           > B0 F1 FF 54 67 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016754FFF1B0, 320 bytes long.
 Data: <&#192;_ Ug   &#192;  Ug   > C0 5F 01 55 67 01 00 00 C0 08 01 55 67 01 00 00 
{279} normal block at 0x00000167550157A0, 16 bytes long.
 Data: < e Ug           > 90 65 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016755015B60, 16 bytes long.
 Data: <he Ug           > 68 65 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016755010E00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000016755015D40, 16 bytes long.
 Data: <@e Ug           > 40 65 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016755010DA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000016755015660, 16 bytes long.
 Data: < d Ug           > 88 64 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016755015B10, 16 bytes long.
 Data: <`d Ug           > 60 64 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000167550159D0, 16 bytes long.
 Data: <8d Ug           > 38 64 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016755015ED0, 16 bytes long.
 Data: < d Ug           > 10 64 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016755015750, 16 bytes long.
 Data: <&#232;c Ug           > E8 63 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016755015430, 16 bytes long.
 Data: <&#192;c Ug           > C0 63 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016755015CF0, 16 bytes long.
 Data: < N Ug           > 80 4E 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016755014E80, 40 bytes long.
 Data: <&#240;\ Ug   &#240;G Ug   > F0 5C 01 55 67 01 00 00 F0 47 01 55 67 01 00 00 
{265} normal block at 0x0000016755015980, 16 bytes long.
 Data: <&#160;c Ug           > A0 63 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000167550161F0, 16 bytes long.
 Data: <xc Ug           > 78 63 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000167550114C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000167550153E0, 16 bytes long.
 Data: <Pc Ug           > 50 63 01 55 67 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016755016350, 992 bytes long.
 Data: <&#224;S Ug   &#192;  Ug   > E0 53 01 55 67 01 00 00 C0 14 01 55 67 01 00 00 
{97} normal block at 0x00000167550110A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001675500D520, 16 bytes long.
 Data: <`&#229;&#255;Tg           > 60 E5 FF 54 67 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000016754FFE560, 40 bytes long.
 Data: < &#213; Ug   &#160;  Ug   > 20 D5 00 55 67 01 00 00 A0 10 01 55 67 01 00 00 
{74} normal block at 0x000001675500D5C0, 16 bytes long.
 Data: < &#234;`8&#246;           > 80 EA 60 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001675500DCF0, 16 bytes long.
 Data: <@&#233;`8&#246;           > 40 E9 60 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001675500D340, 16 bytes long.
 Data: <&#248;W]8&#246;           > F8 57 5D 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001675500DBB0, 16 bytes long.
 Data: <&#216;W]8&#246;           > D8 57 5D 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001675500D160, 16 bytes long.
 Data: <P ]8&#246;           > 50 04 5D 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001675500D7F0, 16 bytes long.
 Data: <0 ]8&#246;           > 30 04 5D 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001675500CFD0, 16 bytes long.
 Data: <&#224; ]8&#246;           > E0 02 5D 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001675500D890, 16 bytes long.
 Data: <  ]8&#246;           > 10 04 5D 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001675500DA70, 16 bytes long.
 Data: <p ]8&#246;           > 70 04 5D 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001675500DCA0, 16 bytes long.
 Data: < &#192;[8&#246;           > 18 C0 5B 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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