Task 38640344

Name shp2_A21_A07_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND9724_1
Workunit 31587721
Created 1 May 2026, 12:13:32 UTC
Sent 1 May 2026, 12:13:37 UTC
Report deadline 6 May 2026, 12:13:37 UTC
Received 2 May 2026, 7:13:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 5 hours 48 min 20 sec
CPU time 5 hours 5 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 945.99 MB
Peak swap size 13.38 GB
Peak disk usage 3.22 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:25:18 (32404): wrapper (7.9.26016): starting
03:25:18 (32404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
03:25:20 (32404): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:25:20 (32404): 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\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 'c:\Boinc\005\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
09:12:59 (32404): C:/Windows/system32/cmd.exe exited; CPU time 18346.937500
09:12:59 (32404): 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: 590824081 bytes.
Dumping objects ->
{3835543} normal block at 0x00000191E0C64700, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x00000191E2A94230, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835521} normal block at 0x00000191E2A94170, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835510} normal block at 0x00000191E2A95250, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835499} normal block at 0x00000191E2A93CF0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835468} normal block at 0x00000191E0C64A10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835457} normal block at 0x00000191E0CBB680, 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) : {3835453} normal block at 0x00000191E0C5D5C0, 8 bytes long.
 Data: <   &#225;&#145;   > 00 00 11 E1 91 01 00 00 
{3834677} normal block at 0x00000191E0CBBDD0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000191E0C5D480, 8 bytes long.
 Data: < &#214;&#196;&#224;&#145;   > 20 D6 C4 E0 91 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000191E0C50F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000191E0C519E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000191E0C65400, 16 bytes long.
 Data: <&#248;e&#198;&#224;&#145;           > F8 65 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000191E0C65E50, 16 bytes long.
 Data: <&#208;e&#198;&#224;&#145;           > D0 65 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000191E0C60CA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000191E0C65D10, 16 bytes long.
 Data: <&#168;e&#198;&#224;&#145;           > A8 65 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000191E0C66210, 16 bytes long.
 Data: < e&#198;&#224;&#145;           > 80 65 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000191E0C65E00, 16 bytes long.
 Data: <Xe&#198;&#224;&#145;           > 58 65 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000191E0C66120, 16 bytes long.
 Data: <0e&#198;&#224;&#145;           > 30 65 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000191E0C64BD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000191E0C658B0, 16 bytes long.
 Data: <X &#197;&#224;&#145;           > 58 06 C5 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000191E0C61120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000191E0C65DB0, 16 bytes long.
 Data: <0 &#197;&#224;&#145;           > 30 06 C5 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000191E0C65B80, 16 bytes long.
 Data: <  &#197;&#224;&#145;           > 08 06 C5 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000191E0C655E0, 16 bytes long.
 Data: <&#224; &#197;&#224;&#145;           > E0 05 C5 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000191E0C65360, 16 bytes long.
 Data: <&#184; &#197;&#224;&#145;           > B8 05 C5 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000191E0C65310, 16 bytes long.
 Data: <  &#197;&#224;&#145;           > 90 05 C5 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000191E0C65A90, 16 bytes long.
 Data: <h &#197;&#224;&#145;           > 68 05 C5 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000191E0C60940, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000191E0C66030, 16 bytes long.
 Data: <@ &#197;&#224;&#145;           > 40 05 C5 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000191E0C50540, 320 bytes long.
 Data: <0`&#198;&#224;&#145;   @	&#198;&#224;&#145;   > 30 60 C6 E0 91 01 00 00 40 09 C6 E0 91 01 00 00 
{270} normal block at 0x00000191E0C653B0, 16 bytes long.
 Data: < e&#198;&#224;&#145;           > 10 65 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000191E0C66080, 16 bytes long.
 Data: <&#232;d&#198;&#224;&#145;           > E8 64 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000191E0C61600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000191E0C65540, 16 bytes long.
 Data: <&#192;d&#198;&#224;&#145;           > C0 64 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000191E0C60BE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000191E0C660D0, 16 bytes long.
 Data: < d&#198;&#224;&#145;           > 08 64 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000191E0C65590, 16 bytes long.
 Data: <&#224;c&#198;&#224;&#145;           > E0 63 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000191E0C65FE0, 16 bytes long.
 Data: <&#184;c&#198;&#224;&#145;           > B8 63 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000191E0C65F90, 16 bytes long.
 Data: < c&#198;&#224;&#145;           > 90 63 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000191E0C65860, 16 bytes long.
 Data: <hc&#198;&#224;&#145;           > 68 63 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000191E0C66260, 16 bytes long.
 Data: <@c&#198;&#224;&#145;           > 40 63 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000191E0C65AE0, 16 bytes long.
 Data: <&#160;I&#198;&#224;&#145;           > A0 49 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000191E0C649A0, 40 bytes long.
 Data: <&#224;Z&#198;&#224;&#145;    J&#198;&#224;&#145;   > E0 5A C6 E0 91 01 00 00 10 4A C6 E0 91 01 00 00 
{256} normal block at 0x00000191E0C65F40, 16 bytes long.
 Data: < c&#198;&#224;&#145;           > 20 63 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000191E0C65EF0, 16 bytes long.
 Data: <&#248;b&#198;&#224;&#145;           > F8 62 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000191E0C611E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000191E0C65BD0, 16 bytes long.
 Data: <&#208;b&#198;&#224;&#145;           > D0 62 C6 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000191E0C662D0, 992 bytes long.
 Data: <&#208;[&#198;&#224;&#145;   &#224; &#198;&#224;&#145;   > D0 5B C6 E0 91 01 00 00 E0 11 C6 E0 91 01 00 00 
{88} normal block at 0x00000191E0C60EE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000191E0C5D0C0, 16 bytes long.
 Data: < &#197;&#196;&#224;&#145;           > 20 C5 C4 E0 91 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000191E0C4C520, 40 bytes long.
 Data: <&#192;&#208;&#197;&#224;&#145;   &#224; &#198;&#224;&#145;   > C0 D0 C5 E0 91 01 00 00 E0 0E C6 E0 91 01 00 00 
{65} normal block at 0x00000191E0C5DA20, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000191E0C5D200, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000191E0C5D7F0, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000191E0C5D110, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000191E0C5CF80, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000191E0C5DD90, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000191E0C5D980, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000191E0C5DC00, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000191E0C5DA70, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000191E0C5D570, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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