Task 38607042

Name hif2a_A34_A04_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND3636_1
Workunit 31560616
Created 14 Apr 2026, 8:33:47 UTC
Sent 14 Apr 2026, 8:34:00 UTC
Report deadline 19 Apr 2026, 8:34:00 UTC
Received 14 Apr 2026, 11:46:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641444
Run time 3 hours 11 min 6 sec
CPU time 2 hours 42 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,506.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.04 MB
Peak swap size 5.04 GB
Peak disk usage 4.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:36:40 (21408): wrapper (7.9.26016): starting
10:36:40 (21408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
10:36:41 (21408): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:36:41 (21408): 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 'D:\Boinc\slots\13\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 'D:\Boinc\slots\13\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
13:46:12 (21408): C:/Windows/system32/cmd.exe exited; CPU time 9767.781250
13:46:12 (21408): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 213680669 bytes.
Dumping objects ->
{3835500} normal block at 0x000001E160749A40, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835489} normal block at 0x000001E162378390, 32 bytes long.
 Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835478} normal block at 0x000001E162377FD0, 32 bytes long.
 Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835467} normal block at 0x000001E162378090, 32 bytes long.
 Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835456} normal block at 0x000001E162378030, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835425} normal block at 0x000001E160749F10, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835412} normal block at 0x000001E16071DED0, 8 bytes long.
 Data: <  o`&#225;   > 00 00 6F 60 E1 01 00 00 
{3833967} normal block at 0x000001E16071EC40, 8 bytes long.
 Data: <&#160;&#217;p`&#225;   > A0 D9 70 60 E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001E160711CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E160713380, 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 0x000001E160726EF0, 16 bytes long.
 Data: <xxr`&#225;           > 78 78 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E160726A90, 16 bytes long.
 Data: <Pxr`&#225;           > 50 78 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E1607228D0, 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 0x000001E160726B80, 16 bytes long.
 Data: <(xr`&#225;           > 28 78 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E160726A40, 16 bytes long.
 Data: < xr`&#225;           > 00 78 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E1607273A0, 16 bytes long.
 Data: <&#216;wr`&#225;           > D8 77 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E160727490, 16 bytes long.
 Data: <&#176;wr`&#225;           > B0 77 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E160720700, 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 0x000001E1607274E0, 16 bytes long.
 Data: <(dr`&#225;           > 28 64 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E160722270, 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 0x000001E1607269F0, 16 bytes long.
 Data: < dr`&#225;           > 00 64 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E160726EA0, 16 bytes long.
 Data: <&#216;cr`&#225;           > D8 63 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E1607269A0, 16 bytes long.
 Data: <&#176;cr`&#225;           > B0 63 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E160727300, 16 bytes long.
 Data: < cr`&#225;           > 88 63 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E1607271C0, 16 bytes long.
 Data: <`cr`&#225;           > 60 63 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E160727080, 16 bytes long.
 Data: <8cr`&#225;           > 38 63 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E160722990, 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 0x000001E160726950, 16 bytes long.
 Data: < cr`&#225;           > 10 63 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E160726310, 320 bytes long.
 Data: <Pir`&#225;    )r`&#225;   > 50 69 72 60 E1 01 00 00 90 29 72 60 E1 01 00 00 
{279} normal block at 0x000001E1607273F0, 16 bytes long.
 Data: < wr`&#225;           > 90 77 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E160726C70, 16 bytes long.
 Data: <hwr`&#225;           > 68 77 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E160722210, 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 0x000001E160726900, 16 bytes long.
 Data: <@wr`&#225;           > 40 77 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E160721E50, 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 0x000001E160726860, 16 bytes long.
 Data: < vr`&#225;           > 88 76 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E160727210, 16 bytes long.
 Data: <`vr`&#225;           > 60 76 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E160727260, 16 bytes long.
 Data: <8vr`&#225;           > 38 76 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E160726E50, 16 bytes long.
 Data: < vr`&#225;           > 10 76 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E160727440, 16 bytes long.
 Data: <&#232;ur`&#225;           > E8 75 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E160727030, 16 bytes long.
 Data: <&#192;ur`&#225;           > C0 75 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E160726FE0, 16 bytes long.
 Data: <` r`&#225;           > 60 04 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E160720460, 40 bytes long.
 Data: <&#224;or`&#225;    &#159;t`&#225;   > E0 6F 72 60 E1 01 00 00 10 9F 74 60 E1 01 00 00 
{265} normal block at 0x000001E1607268B0, 16 bytes long.
 Data: <&#160;ur`&#225;           > A0 75 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E1607266D0, 16 bytes long.
 Data: <xur`&#225;           > 78 75 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E160722150, 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 0x000001E160726CC0, 16 bytes long.
 Data: <Pur`&#225;           > 50 75 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E160727550, 992 bytes long.
 Data: <&#192;lr`&#225;   P!r`&#225;   > C0 6C 72 60 E1 01 00 00 50 21 72 60 E1 01 00 00 
{97} normal block at 0x000001E160721C70, 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 0x000001E16071ED80, 16 bytes long.
 Data: <  r`&#225;           > 20 06 72 60 E1 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001E160720620, 40 bytes long.
 Data: < &#237;q`&#225;   p r`&#225;   > 80 ED 71 60 E1 01 00 00 70 1C 72 60 E1 01 00 00 
{74} normal block at 0x000001E16071DE80, 16 bytes long.
 Data: < &#234;2&&#247;           > 80 EA 32 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E16071EBA0, 16 bytes long.
 Data: <@&#233;2&&#247;           > 40 E9 32 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E16071E4C0, 16 bytes long.
 Data: <&#248;W/&&#247;           > F8 57 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E16071EC90, 16 bytes long.
 Data: <&#216;W/&&#247;           > D8 57 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E16071EAB0, 16 bytes long.
 Data: <P /&&#247;           > 50 04 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E16071E650, 16 bytes long.
 Data: <0 /&&#247;           > 30 04 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E16071E790, 16 bytes long.
 Data: <&#224; /&&#247;           > E0 02 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E16071E060, 16 bytes long.
 Data: <  /&&#247;           > 10 04 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E16071E9C0, 16 bytes long.
 Data: <p /&&#247;           > 70 04 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E16071EB50, 16 bytes long.
 Data: < &#192;-&&#247;           > 18 C0 2D 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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