Task 38612860

Name hif2a_A26_A16_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND1183_1
Workunit 31565413
Created 16 Apr 2026, 12:46:11 UTC
Sent 16 Apr 2026, 12:46:12 UTC
Report deadline 21 Apr 2026, 12:46:12 UTC
Received 16 Apr 2026, 16:31:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650006
Run time 2 hours 59 min 27 sec
CPU time 2 hours 50 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,168.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 405.37 MB
Peak swap size 6.58 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:31:54 (36736): wrapper (7.9.26016): starting
14:31:54 (36736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A16_0.pdb
QB_A26_A16_0.xml
QB_A26_A16.inpcrd
QB_A26_A16_input.yaml
QB_A26_A16.pdb
QB_A26_A16.prmtop
QB_A26_A16_sys.xml
run.bat
run.sh
14:31:55 (36736): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:31:55 (36736): 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 'H:\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 'H:\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
17:30:05 (36736): C:/Windows/system32/cmd.exe exited; CPU time 10222.734375
17:30:05 (36736): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 205827595 bytes.
Dumping objects ->
{3835205} normal block at 0x000002B8B8211410, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835194} normal block at 0x000002B8B8355020, 32 bytes long.
 Data: <HOME=H:\BOINC\sl> 48 4F 4D 45 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835183} normal block at 0x000002B8B83557A0, 32 bytes long.
 Data: <TMP=H:\BOINC\slo> 54 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835172} normal block at 0x000002B8B83550E0, 32 bytes long.
 Data: <TEMP=H:\BOINC\sl> 54 45 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835161} normal block at 0x000002B8B8355560, 32 bytes long.
 Data: <TMPDIR=H:\BOINC\> 54 4D 50 44 49 52 3D 48 3A 5C 42 4F 49 4E 43 5C 
{3835130} normal block at 0x000002B8B8210920, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835117} normal block at 0x000002B8B67B73C0, 8 bytes long.
 Data: <  x&#182;&#184;   > 00 00 78 B6 B8 02 00 00 
{3833971} normal block at 0x000002B8B67B70A0, 8 bytes long.
 Data: <&#240; )&#184;&#184;   > F0 02 29 B8 B8 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002B8B67C1AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002B8B67AB660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000002B8B67C31C0, 16 bytes long.
 Data: <&#200;A|&#182;&#184;           > C8 41 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002B8B67C3210, 16 bytes long.
 Data: <&#160;A|&#182;&#184;           > A0 41 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002B8B67BC3C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000002B8B67C38A0, 16 bytes long.
 Data: <xA|&#182;&#184;           > 78 41 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B8B67C3170, 16 bytes long.
 Data: <PA|&#182;&#184;           > 50 41 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B8B67C3440, 16 bytes long.
 Data: <(A|&#182;&#184;           > 28 41 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B8B67C38F0, 16 bytes long.
 Data: < A|&#182;&#184;           > 00 41 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B8B67BDE20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000002B8B67C3800, 16 bytes long.
 Data: <H&#198;z&#182;&#184;           > 48 C6 7A B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B8B67BBBE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000002B8B67C2EA0, 16 bytes long.
 Data: < &#198;z&#182;&#184;           > 20 C6 7A B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B8B67C37B0, 16 bytes long.
 Data: <&#248;&#197;z&#182;&#184;           > F8 C5 7A B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B8B67C2B80, 16 bytes long.
 Data: <&#208;&#197;z&#182;&#184;           > D0 C5 7A B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B8B67C30D0, 16 bytes long.
 Data: <&#168;&#197;z&#182;&#184;           > A8 C5 7A B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B8B67C3030, 16 bytes long.
 Data: < &#197;z&#182;&#184;           > 80 C5 7A B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B8B67C3850, 16 bytes long.
 Data: <X&#197;z&#182;&#184;           > 58 C5 7A B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B8B67BBDC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000002B8B67C3080, 16 bytes long.
 Data: <0&#197;z&#182;&#184;           > 30 C5 7A B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B8B67AC530, 320 bytes long.
 Data: < 0|&#182;&#184;   &#192;&#189;{&#182;&#184;   > 80 30 7C B6 B8 02 00 00 C0 BD 7B B6 B8 02 00 00 
{281} normal block at 0x000002B8B67C33F0, 16 bytes long.
 Data: <&#224;@|&#182;&#184;           > E0 40 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B8B67C2E50, 16 bytes long.
 Data: <&#184;@|&#182;&#184;           > B8 40 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B8B67BBCA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000002B8B67C2E00, 16 bytes long.
 Data: < @|&#182;&#184;           > 90 40 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B8B67BC000, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000002B8B67C33A0, 16 bytes long.
 Data: <&#216;?|&#182;&#184;           > D8 3F 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B8B67C3530, 16 bytes long.
 Data: <&#176;?|&#182;&#184;           > B0 3F 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B8B67C3990, 16 bytes long.
 Data: < ?|&#182;&#184;           > 88 3F 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B8B67C34E0, 16 bytes long.
 Data: <`?|&#182;&#184;           > 60 3F 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B8B67C2EF0, 16 bytes long.
 Data: <8?|&#182;&#184;           > 38 3F 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B8B67C2CC0, 16 bytes long.
 Data: < ?|&#182;&#184;           > 10 3F 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B8B67C2D10, 16 bytes long.
 Data: <`&#220;{&#182;&#184;           > 60 DC 7B B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B8B67BDC60, 40 bytes long.
 Data: < -|&#182;&#184;    	!&#184;&#184;   > 10 2D 7C B6 B8 02 00 00 20 09 21 B8 B8 02 00 00 
{267} normal block at 0x000002B8B67C3350, 16 bytes long.
 Data: <&#240;>|&#182;&#184;           > F0 3E 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B8B67C3670, 16 bytes long.
 Data: <&#200;>|&#182;&#184;           > C8 3E 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B8B67BC300, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000002B8B67C2AE0, 16 bytes long.
 Data: <&#160;>|&#182;&#184;           > A0 3E 7C B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B8B67C3EA0, 992 bytes long.
 Data: <&#224;*|&#182;&#184;    &#195;{&#182;&#184;   > E0 2A 7C B6 B8 02 00 00 00 C3 7B B6 B8 02 00 00 
{99} normal block at 0x000002B8B67BBAC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000002B8B67B7730, 16 bytes long.
 Data: <&#192;&#217;{&#182;&#184;           > C0 D9 7B B6 B8 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000002B8B67BD9C0, 40 bytes long.
 Data: <0w{&#182;&#184;   &#192;&#186;{&#182;&#184;   > 30 77 7B B6 B8 02 00 00 C0 BA 7B B6 B8 02 00 00 
{76} normal block at 0x000002B8B67B6B50, 16 bytes long.
 Data: < &#234; &#227;&#247;           > 80 EA 01 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002B8B67B6B00, 16 bytes long.
 Data: <@&#233; &#227;&#247;           > 40 E9 01 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002B8B67B7640, 16 bytes long.
 Data: <&#248;W&#254;&#226;&#247;           > F8 57 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002B8B67B76E0, 16 bytes long.
 Data: <&#216;W&#254;&#226;&#247;           > D8 57 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B8B67B7460, 16 bytes long.
 Data: <P &#254;&#226;&#247;           > 50 04 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B8B67B7370, 16 bytes long.
 Data: <0 &#254;&#226;&#247;           > 30 04 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B8B67B7870, 16 bytes long.
 Data: <&#224; &#254;&#226;&#247;           > E0 02 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B8B67B6BF0, 16 bytes long.
 Data: <  &#254;&#226;&#247;           > 10 04 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B8B67B7500, 16 bytes long.
 Data: <p &#254;&#226;&#247;           > 70 04 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B8B67B6AB0, 16 bytes long.
 Data: < &#192;&#252;&#226;&#247;           > 18 C0 FC E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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