Task 38611601

Name hif2a_A29_A37_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND6191_0
Workunit 31564315
Created 15 Apr 2026, 21:19:33 UTC
Sent 15 Apr 2026, 21:19:37 UTC
Report deadline 20 Apr 2026, 21:19:37 UTC
Received 16 Apr 2026, 12:45:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643666
Run time 2 hours 12 min 26 sec
CPU time 2 hours 12 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,248.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 507.99 MB
Peak swap size 12.64 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:34:07 (3792): wrapper (7.9.26016): starting
12:34:07 (3792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A37_0.pdb
QB_A29_A37_0.xml
QB_A29_A37.inpcrd
QB_A29_A37_input.yaml
QB_A29_A37.pdb
QB_A29_A37.prmtop
QB_A29_A37_sys.xml
run.bat
run.sh
12:34:08 (3792): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:34:08 (3792): 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\31\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\31\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
14:44:47 (3792): C:/Windows/system32/cmd.exe exited; CPU time 7946.906250
14:44:47 (3792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 104339095 bytes.
Dumping objects ->
{3835573} normal block at 0x00000289E81C4870, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835562} normal block at 0x00000289E9FF0970, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835551} normal block at 0x00000289E9FF0C70, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835540} normal block at 0x00000289E9FF18D0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835529} normal block at 0x00000289E9FF1ED0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835498} normal block at 0x00000289E81C4F70, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835487} normal block at 0x00000289E81BB6C0, 200 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) : {3835484} normal block at 0x00000289E81BFCE0, 8 bytes long.
 Data: <  x&#232;&#137;   > 00 00 78 E8 89 02 00 00 
{3834707} normal block at 0x00000289E81BA5C0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000289E81BFBA0, 8 bytes long.
 Data: <&#176;&#206; &#232;&#137;   > B0 CE 1A E8 89 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000289E81B2590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000289E81B0DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000289E81C6380, 16 bytes long.
 Data: <hg &#232;&#137;           > 68 67 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000289E81C57F0, 16 bytes long.
 Data: <@g &#232;&#137;           > 40 67 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000289E81C0D10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000289E81C54D0, 16 bytes long.
 Data: < g &#232;&#137;           > 18 67 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000289E81C57A0, 16 bytes long.
 Data: <&#240;f &#232;&#137;           > F0 66 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000289E81C5ED0, 16 bytes long.
 Data: <&#200;f &#232;&#137;           > C8 66 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000289E81C6240, 16 bytes long.
 Data: <&#160;f &#232;&#137;           > A0 66 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000289E81C49C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000289E81C5660, 16 bytes long.
 Data: <   &#232;&#137;           > 98 16 1B E8 89 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000289E81C1310, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000289E81C5610, 16 bytes long.
 Data: <p  &#232;&#137;           > 70 16 1B E8 89 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000289E81C61F0, 16 bytes long.
 Data: <H  &#232;&#137;           > 48 16 1B E8 89 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000289E81C62E0, 16 bytes long.
 Data: <   &#232;&#137;           > 20 16 1B E8 89 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000289E81C5480, 16 bytes long.
 Data: <&#248;  &#232;&#137;           > F8 15 1B E8 89 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000289E81C5B10, 16 bytes long.
 Data: <&#208;  &#232;&#137;           > D0 15 1B E8 89 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000289E81C5D40, 16 bytes long.
 Data: <&#168;  &#232;&#137;           > A8 15 1B E8 89 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000289E81C0710, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000289E81C6150, 16 bytes long.
 Data: <   &#232;&#137;           > 80 15 1B E8 89 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000289E81B1580, 320 bytes long.
 Data: <Pa &#232;&#137;      &#232;&#137;   > 50 61 1C E8 89 02 00 00 10 07 1C E8 89 02 00 00 
{274} normal block at 0x00000289E81C6290, 16 bytes long.
 Data: < f &#232;&#137;           > 80 66 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000289E81C5CA0, 16 bytes long.
 Data: <Xf &#232;&#137;           > 58 66 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000289E81C0590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000289E81C5700, 16 bytes long.
 Data: <0f &#232;&#137;           > 30 66 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000289E81C1250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000289E81C61A0, 16 bytes long.
 Data: <xe &#232;&#137;           > 78 65 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000289E81C56B0, 16 bytes long.
 Data: <Pe &#232;&#137;           > 50 65 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000289E81C6330, 16 bytes long.
 Data: <(e &#232;&#137;           > 28 65 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000289E81C5980, 16 bytes long.
 Data: < e &#232;&#137;           > 00 65 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000289E81C63D0, 16 bytes long.
 Data: <&#216;d &#232;&#137;           > D8 64 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000289E81C5930, 16 bytes long.
 Data: <&#176;d &#232;&#137;           > B0 64 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000289E81C6100, 16 bytes long.
 Data: <PI &#232;&#137;           > 50 49 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000289E81C4950, 40 bytes long.
 Data: < a &#232;&#137;   pO &#232;&#137;   > 00 61 1C E8 89 02 00 00 70 4F 1C E8 89 02 00 00 
{260} normal block at 0x00000289E81C5C00, 16 bytes long.
 Data: < d &#232;&#137;           > 90 64 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000289E81C5750, 16 bytes long.
 Data: <hd &#232;&#137;           > 68 64 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000289E81C12B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000289E81C55C0, 16 bytes long.
 Data: <@d &#232;&#137;           > 40 64 1C E8 89 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000289E81C6440, 992 bytes long.
 Data: <&#192;U &#232;&#137;   &#176;  &#232;&#137;   > C0 55 1C E8 89 02 00 00 B0 12 1C E8 89 02 00 00 
{92} normal block at 0x00000289E81C13D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000289E81BF8D0, 16 bytes long.
 Data: < &#238; &#232;&#137;           > 00 EE 1A E8 89 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000289E81AEE00, 40 bytes long.
 Data: <&#208;&#248; &#232;&#137;   &#208;  &#232;&#137;   > D0 F8 1B E8 89 02 00 00 D0 13 1C E8 89 02 00 00 
{69} normal block at 0x00000289E81C0230, 16 bytes long.
 Data: < &#234;&#229; &#247;           > 80 EA E5 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000289E81BF920, 16 bytes long.
 Data: <@&#233;&#229; &#247;           > 40 E9 E5 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000289E81BF880, 16 bytes long.
 Data: <&#248;W&#226; &#247;           > F8 57 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000289E81C02D0, 16 bytes long.
 Data: <&#216;W&#226; &#247;           > D8 57 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000289E81BFFB0, 16 bytes long.
 Data: <P &#226; &#247;           > 50 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000289E81C0000, 16 bytes long.
 Data: <0 &#226; &#247;           > 30 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000289E81BF600, 16 bytes long.
 Data: <&#224; &#226; &#247;           > E0 02 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000289E81BFF10, 16 bytes long.
 Data: <  &#226; &#247;           > 10 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000289E81BFA60, 16 bytes long.
 Data: <p &#226; &#247;           > 70 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000289E81BFF60, 16 bytes long.
 Data: < &#192;&#224; &#247;           > 18 C0 E0 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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