Task 38607044

Name hif2a_A28_A22_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND4338_1
Workunit 31560519
Created 14 Apr 2026, 8:33:52 UTC
Sent 14 Apr 2026, 8:34:00 UTC
Report deadline 19 Apr 2026, 8:34:00 UTC
Received 14 Apr 2026, 14:56:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641444
Run time 3 hours 9 min 38 sec
CPU time 2 hours 44 min 35 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 492.06 MB
Peak swap size 5.05 GB
Peak disk usage 3.58 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:47:35 (23828): wrapper (7.9.26016): starting
13:47:35 (23828): 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
13:47:36 (23828): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:47:36 (23828): 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
16:56:17 (23828): C:/Windows/system32/cmd.exe exited; CPU time 9875.593750
16:56:17 (23828): 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: 212842135 bytes.
Dumping objects ->
{3835500} normal block at 0x000001CB15E29500, 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 0x000001CB17AA1CF0, 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 0x000001CB17AA0E50, 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 0x000001CB17AA0BB0, 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 0x000001CB17AA0A30, 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 0x000001CB15E28B60, 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 0x000001CB15DFCF10, 8 bytes long.
 Data: <  5 &#203;   > 00 00 35 16 CB 01 00 00 
{3833967} normal block at 0x000001CB15DFD6E0, 8 bytes long.
 Data: <&#160;&#217;&#222; &#203;   > A0 D9 DE 15 CB 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001CB15DEF5D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CB15DF20E0, 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 0x000001CB15E05840, 16 bytes long.
 Data: <8e&#224; &#203;           > 38 65 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CB15E05CF0, 16 bytes long.
 Data: < e&#224; &#203;           > 10 65 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CB15DFFC00, 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 0x000001CB15E05F20, 16 bytes long.
 Data: <&#232;d&#224; &#203;           > E8 64 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CB15E05C50, 16 bytes long.
 Data: <&#192;d&#224; &#203;           > C0 64 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CB15E054D0, 16 bytes long.
 Data: < d&#224; &#203;           > 98 64 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CB15E053E0, 16 bytes long.
 Data: <pd&#224; &#203;           > 70 64 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CB15E00E10, 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 0x000001CB15E05F70, 16 bytes long.
 Data: <&#216; &#223; &#203;           > D8 03 DF 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CB15DFF660, 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 0x000001CB15E05700, 16 bytes long.
 Data: <&#176; &#223; &#203;           > B0 03 DF 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CB15E05480, 16 bytes long.
 Data: <  &#223; &#203;           > 88 03 DF 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CB15E05E80, 16 bytes long.
 Data: <` &#223; &#203;           > 60 03 DF 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CB15E05CA0, 16 bytes long.
 Data: <8 &#223; &#203;           > 38 03 DF 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CB15E05C00, 16 bytes long.
 Data: <  &#223; &#203;           > 10 03 DF 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CB15E05D90, 16 bytes long.
 Data: <&#232; &#223; &#203;           > E8 02 DF 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CB15DFFAE0, 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 0x000001CB15E05390, 16 bytes long.
 Data: <&#192; &#223; &#203;           > C0 02 DF 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CB15DF02C0, 320 bytes long.
 Data: < S&#224; &#203;   &#224;&#250;&#223; &#203;   > 90 53 E0 15 CB 01 00 00 E0 FA DF 15 CB 01 00 00 
{279} normal block at 0x000001CB15E05750, 16 bytes long.
 Data: <Pd&#224; &#203;           > 50 64 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CB15E06100, 16 bytes long.
 Data: <(d&#224; &#203;           > 28 64 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CB15DFF0C0, 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 0x000001CB15E05570, 16 bytes long.
 Data: < d&#224; &#203;           > 00 64 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CB15DFFB40, 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 0x000001CB15E05AC0, 16 bytes long.
 Data: <Hc&#224; &#203;           > 48 63 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CB15E05610, 16 bytes long.
 Data: < c&#224; &#203;           > 20 63 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CB15E057F0, 16 bytes long.
 Data: <&#248;b&#224; &#203;           > F8 62 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CB15E05FC0, 16 bytes long.
 Data: <&#208;b&#224; &#203;           > D0 62 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CB15E05B60, 16 bytes long.
 Data: <&#168;b&#224; &#203;           > A8 62 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CB15E052A0, 16 bytes long.
 Data: < b&#224; &#203;           > 80 62 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CB15E05A20, 16 bytes long.
 Data: <&#240; &#224; &#203;           > F0 0E E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CB15E00EF0, 40 bytes long.
 Data: < Z&#224; &#203;   `&#139;&#226; &#203;   > 20 5A E0 15 CB 01 00 00 60 8B E2 15 CB 01 00 00 
{265} normal block at 0x000001CB15E05E30, 16 bytes long.
 Data: <`b&#224; &#203;           > 60 62 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CB15E057A0, 16 bytes long.
 Data: <8b&#224; &#203;           > 38 62 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CB15DFF180, 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 0x000001CB15E056B0, 16 bytes long.
 Data: < b&#224; &#203;           > 10 62 E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CB15E06210, 992 bytes long.
 Data: <&#176;V&#224; &#203;    &#241;&#223; &#203;   > B0 56 E0 15 CB 01 00 00 80 F1 DF 15 CB 01 00 00 
{97} normal block at 0x000001CB15DFF960, 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 0x000001CB15DFD910, 16 bytes long.
 Data: <` &#224; &#203;           > 60 0F E0 15 CB 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001CB15E00F60, 40 bytes long.
 Data: < &#217;&#223; &#203;   `&#249;&#223; &#203;   > 10 D9 DF 15 CB 01 00 00 60 F9 DF 15 CB 01 00 00 
{74} normal block at 0x000001CB15DFD690, 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 0x000001CB15DFD730, 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 0x000001CB15DFD820, 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 0x000001CB15DFCE20, 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 0x000001CB15DFD050, 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 0x000001CB15DFD640, 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 0x000001CB15DFD8C0, 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 0x000001CB15DFD230, 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 0x000001CB15DFCDD0, 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 0x000001CB15DFD0F0, 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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