Task 38640161

Name shp2_A20_A23_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND6123_1
Workunit 31587210
Created 1 May 2026, 8:50:18 UTC
Sent 1 May 2026, 8:50:26 UTC
Report deadline 6 May 2026, 8:50:26 UTC
Received 2 May 2026, 2:34:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623141
Run time 17 hours 40 min
CPU time 17 hours 30 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,382.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 901.29 MB
Peak swap size 3.71 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:54:10 (15456): wrapper (7.9.26016): starting
10:54:10 (15456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
10:54:12 (15456): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:54:12 (15456): 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:\Documents\Fred\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 'D:\Documents\Fred\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
04:32:59 (15456): C:/Windows/system32/cmd.exe exited; CPU time 63025.656250
04:32:59 (15456): called boinc_finish(0)
0 bytes in 0 Free Blocks.
442 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: 988364572 bytes.
Dumping objects ->
{3835247} normal block at 0x000001D982095AE0, 64 bytes long.
 Data: <PATH=D:\Document> 50 41 54 48 3D 44 3A 5C 44 6F 63 75 6D 65 6E 74 
{3835236} normal block at 0x000001D9FFD0B9A0, 48 bytes long.
 Data: <HOME=D:\Document> 48 4F 4D 45 3D 44 3A 5C 44 6F 63 75 6D 65 6E 74 
{3835225} normal block at 0x000001D9FFD0B620, 48 bytes long.
 Data: <TMP=D:\Documents> 54 4D 50 3D 44 3A 5C 44 6F 63 75 6D 65 6E 74 73 
{3835214} normal block at 0x000001D9FFCE2EC0, 48 bytes long.
 Data: <TEMP=D:\Document> 54 45 4D 50 3D 44 3A 5C 44 6F 63 75 6D 65 6E 74 
{3835203} normal block at 0x000001D9FFCE3400, 48 bytes long.
 Data: <TMPDIR=D:\Docume> 54 4D 50 44 49 52 3D 44 3A 5C 44 6F 63 75 6D 65 
{3835172} normal block at 0x000001D982094FE0, 64 bytes long.
 Data: <PATH=D:\Document> 50 41 54 48 3D 44 3A 5C 44 6F 63 75 6D 65 6E 74 
{3835161} normal block at 0x000001D9820AC0E0, 85 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) : {3835158} normal block at 0x000001D9FFCDAC30, 8 bytes long.
 Data: <    &#217;   > 00 00 0A 80 D9 01 00 00 
{3834549} normal block at 0x000001D9820AAF60, 85 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 0x000001D9FFCDA460, 8 bytes long.
 Data: <@&#158;&#208;&#255;&#217;   > 40 9E D0 FF D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D9FFCD01C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D9FFCD8040, 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 0x000001D9FFCE4B00, 16 bytes long.
 Data: <&#168;\&#206;&#255;&#217;           > A8 5C CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D9FFCE4D80, 16 bytes long.
 Data: < \&#206;&#255;&#217;           > 80 5C CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D9FFCE0B90, 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 0x000001D9FFCE49C0, 16 bytes long.
 Data: <X\&#206;&#255;&#217;           > 58 5C CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D9FFCE5870, 16 bytes long.
 Data: <0\&#206;&#255;&#217;           > 30 5C CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D9FFCE4BA0, 16 bytes long.
 Data: < \&#206;&#255;&#217;           > 08 5C CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9FFCE56E0, 16 bytes long.
 Data: <&#224;[&#206;&#255;&#217;           > E0 5B CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9FFCE2FA0, 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 0x000001D9FFCE5640, 16 bytes long.
 Data: <X&#235;&#204;&#255;&#217;           > 58 EB CC FF D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D9FFCE05F0, 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 0x000001D9FFCE55F0, 16 bytes long.
 Data: <0&#235;&#204;&#255;&#217;           > 30 EB CC FF D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D9FFCE5820, 16 bytes long.
 Data: < &#235;&#204;&#255;&#217;           > 08 EB CC FF D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9FFCE58C0, 16 bytes long.
 Data: <&#224;&#234;&#204;&#255;&#217;           > E0 EA CC FF D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9FFCE5190, 16 bytes long.
 Data: <&#184;&#234;&#204;&#255;&#217;           > B8 EA CC FF D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D9FFCE4FB0, 16 bytes long.
 Data: < &#234;&#204;&#255;&#217;           > 90 EA CC FF D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D9FFCE55A0, 16 bytes long.
 Data: <h&#234;&#204;&#255;&#217;           > 68 EA CC FF D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D9FFCE02F0, 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 0x000001D9FFCE5550, 16 bytes long.
 Data: <@&#234;&#204;&#255;&#217;           > 40 EA CC FF D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D9FFCCEA40, 320 bytes long.
 Data: <PU&#206;&#255;&#217;   &#240; &#206;&#255;&#217;   > 50 55 CE FF D9 01 00 00 F0 02 CE FF D9 01 00 00 
{274} normal block at 0x000001D9FFCE4B50, 16 bytes long.
 Data: <&#192;[&#206;&#255;&#217;           > C0 5B CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D9FFCE5500, 16 bytes long.
 Data: < [&#206;&#255;&#217;           > 98 5B CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9FFCE0A70, 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 0x000001D9FFCE5780, 16 bytes long.
 Data: <p[&#206;&#255;&#217;           > 70 5B CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D9FFCE09B0, 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 0x000001D9FFCE4EC0, 16 bytes long.
 Data: <&#184;Z&#206;&#255;&#217;           > B8 5A CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9FFCE5320, 16 bytes long.
 Data: < Z&#206;&#255;&#217;           > 90 5A CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D9FFCE51E0, 16 bytes long.
 Data: <hZ&#206;&#255;&#217;           > 68 5A CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D9FFCE5910, 16 bytes long.
 Data: <@Z&#206;&#255;&#217;           > 40 5A CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D9FFCE5730, 16 bytes long.
 Data: < Z&#206;&#255;&#217;           > 18 5A CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D9FFCE54B0, 16 bytes long.
 Data: <&#240;Y&#206;&#255;&#217;           > F0 59 CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D9FFCE53C0, 16 bytes long.
 Data: <`1&#206;&#255;&#217;           > 60 31 CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D9FFCE3160, 40 bytes long.
 Data: <&#192;S&#206;&#255;&#217;   &#224;O	&#130;&#217;   > C0 53 CE FF D9 01 00 00 E0 4F 09 82 D9 01 00 00 
{260} normal block at 0x000001D9FFCE5690, 16 bytes long.
 Data: <&#208;Y&#206;&#255;&#217;           > D0 59 CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D9FFCE4CE0, 16 bytes long.
 Data: <&#168;Y&#206;&#255;&#217;           > A8 59 CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D9FFCE0D70, 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 0x000001D9FFCE57D0, 16 bytes long.
 Data: < Y&#206;&#255;&#217;           > 80 59 CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D9FFCE5980, 992 bytes long.
 Data: <&#208;W&#206;&#255;&#217;   p &#206;&#255;&#217;   > D0 57 CE FF D9 01 00 00 70 0D CE FF D9 01 00 00 
{92} normal block at 0x000001D9FFCE10D0, 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 0x000001D9FFCDAB40, 16 bytes long.
 Data: <&#240;0&#206;&#255;&#217;           > F0 30 CE FF D9 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D9FFCE30F0, 40 bytes long.
 Data: <@&#171;&#205;&#255;&#217;   &#208; &#206;&#255;&#217;   > 40 AB CD FF D9 01 00 00 D0 10 CE FF D9 01 00 00 
{69} normal block at 0x000001D9FFCDA1E0, 16 bytes long.
 Data: < &#234;&#160;8&#246;           > 80 EA A0 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D9FFCDADC0, 16 bytes long.
 Data: <@&#233;&#160;8&#246;           > 40 E9 A0 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D9FFCD9F10, 16 bytes long.
 Data: <&#248;W 8&#246;           > F8 57 9D 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D9FFCDA9B0, 16 bytes long.
 Data: <&#216;W 8&#246;           > D8 57 9D 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D9FFCDA050, 16 bytes long.
 Data: <P  8&#246;           > 50 04 9D 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D9FFCDAD70, 16 bytes long.
 Data: <0  8&#246;           > 30 04 9D 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D9FFCDA5F0, 16 bytes long.
 Data: <&#224;  8&#246;           > E0 02 9D 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D9FFCDA280, 16 bytes long.
 Data: <   8&#246;           > 10 04 9D 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D9FFCDABE0, 16 bytes long.
 Data: <p  8&#246;           > 70 04 9D 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D9FFCDAAF0, 16 bytes long.
 Data: < &#192;&#155;8&#246;           > 18 C0 9B 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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