Task 38635730

Name p38_3_A30_A31_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND7136_0
Workunit 31584119
Created 28 Apr 2026, 17:43:37 UTC
Sent 28 Apr 2026, 17:43:40 UTC
Report deadline 3 May 2026, 17:43:40 UTC
Received 30 Apr 2026, 10:40:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652211
Run time 6 hours 39 min 58 sec
CPU time 6 hours 39 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,133.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 679.76 MB
Peak swap size 11.38 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:26:25 (29364): wrapper (7.9.26016): starting
02:26:25 (29364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A31_0.pdb
QB_A30_A31_0.xml
QB_A30_A31.inpcrd
QB_A30_A31_input.yaml
QB_A30_A31.pdb
QB_A30_A31.prmtop
QB_A30_A31_sys.xml
run.bat
run.sh
02:26:49 (29364): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:26:59 (29364): 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\004\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\004\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
12:38:55 (29364): C:/Windows/system32/cmd.exe exited; CPU time 23998.015625
12:38:55 (29364): 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: 743852221 bytes.
Dumping objects ->
{3835217} normal block at 0x0000021081501170, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835206} normal block at 0x0000021081642730, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835195} normal block at 0x0000021081642B50, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835184} normal block at 0x0000021081642910, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835173} normal block at 0x00000210816427F0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835142} normal block at 0x0000021081501100, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835131} normal block at 0x00000210816548F0, 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) : {3835127} normal block at 0x00000210FF897300, 8 bytes long.
 Data: <  &#132;&#255;    > 00 00 84 FF 10 02 00 00 
{3834530} normal block at 0x0000021081654820, 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 0x00000210FF897080, 8 bytes long.
 Data: <&#240;&#181;d     > F0 B5 64 81 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000210FF8A1110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000210FF89C510, 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 0x00000210FF8A2CE0, 16 bytes long.
 Data: < 8&#138;&#255;            > 88 38 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000210FF8A2790, 16 bytes long.
 Data: <`8&#138;&#255;            > 60 38 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000210FF89D5C0, 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 0x00000210FF8A3050, 16 bytes long.
 Data: <88&#138;&#255;            > 38 38 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000210FF8A2740, 16 bytes long.
 Data: < 8&#138;&#255;            > 10 38 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000210FF8A21A0, 16 bytes long.
 Data: <&#232;7&#138;&#255;            > E8 37 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000210FF8A2560, 16 bytes long.
 Data: <&#192;7&#138;&#255;            > C0 37 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000210FF89B2D0, 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 0x00000210FF8A2330, 16 bytes long.
 Data: <H&#180; &#255;            > 48 B4 88 FF 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000210FF89CD20, 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 0x00000210FF8A2C40, 16 bytes long.
 Data: < &#180; &#255;            > 20 B4 88 FF 10 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000210FF8A2B50, 16 bytes long.
 Data: <&#248;&#179; &#255;            > F8 B3 88 FF 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000210FF8A2F60, 16 bytes long.
 Data: <&#208;&#179; &#255;            > D0 B3 88 FF 10 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000210FF8A24C0, 16 bytes long.
 Data: <&#168;&#179; &#255;            > A8 B3 88 FF 10 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000210FF8A2290, 16 bytes long.
 Data: < &#179; &#255;            > 80 B3 88 FF 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000210FF8A2D30, 16 bytes long.
 Data: <X&#179; &#255;            > 58 B3 88 FF 10 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000210FF89CE40, 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 0x00000210FF8A30F0, 16 bytes long.
 Data: <0&#179; &#255;            > 30 B3 88 FF 10 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000210FF88B330, 320 bytes long.
 Data: <&#240;0&#138;&#255;    @&#206;&#137;&#255;    > F0 30 8A FF 10 02 00 00 40 CE 89 FF 10 02 00 00 
{270} normal block at 0x00000210FF8A2420, 16 bytes long.
 Data: <&#160;7&#138;&#255;            > A0 37 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000210FF8A2BA0, 16 bytes long.
 Data: <x7&#138;&#255;            > 78 37 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000210FF89C9C0, 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 0x00000210FF8A2B00, 16 bytes long.
 Data: <P7&#138;&#255;            > 50 37 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000210FF89D560, 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 0x00000210FF8A2AB0, 16 bytes long.
 Data: < 6&#138;&#255;            > 98 36 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000210FF8A2A60, 16 bytes long.
 Data: <p6&#138;&#255;            > 70 36 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000210FF8A26F0, 16 bytes long.
 Data: <H6&#138;&#255;            > 48 36 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000210FF8A2EC0, 16 bytes long.
 Data: < 6&#138;&#255;            > 20 36 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000210FF8A2470, 16 bytes long.
 Data: <&#248;5&#138;&#255;            > F8 35 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000210FF8A2240, 16 bytes long.
 Data: <&#208;5&#138;&#255;            > D0 35 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000210FF8A2970, 16 bytes long.
 Data: <&#224;&#181;&#137;&#255;            > E0 B5 89 FF 10 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000210FF89B5E0, 40 bytes long.
 Data: <p)&#138;&#255;      P     > 70 29 8A FF 10 02 00 00 00 11 50 81 10 02 00 00 
{256} normal block at 0x00000210FF8A26A0, 16 bytes long.
 Data: <&#176;5&#138;&#255;            > B0 35 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000210FF8A2830, 16 bytes long.
 Data: < 5&#138;&#255;            > 88 35 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000210FF89CDE0, 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 0x00000210FF8A28D0, 16 bytes long.
 Data: <`5&#138;&#255;            > 60 35 8A FF 10 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000210FF8A3560, 992 bytes long.
 Data: <&#208;(&#138;&#255;    &#224;&#205;&#137;&#255;    > D0 28 8A FF 10 02 00 00 E0 CD 89 FF 10 02 00 00 
{88} normal block at 0x00000210FF89D6E0, 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 0x00000210FF896F90, 16 bytes long.
 Data: <&#160;&#183;&#137;&#255;            > A0 B7 89 FF 10 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000210FF89B7A0, 40 bytes long.
 Data: < o&#137;&#255;    &#224;&#214;&#137;&#255;    > 90 6F 89 FF 10 02 00 00 E0 D6 89 FF 10 02 00 00 
{65} normal block at 0x00000210FF896EF0, 16 bytes long.
 Data: < &#234;&#234; &#246;           > 80 EA EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000210FF896C20, 16 bytes long.
 Data: <@&#233;&#234; &#246;           > 40 E9 EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000210FF897490, 16 bytes long.
 Data: <&#248;W&#231; &#246;           > F8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000210FF897030, 16 bytes long.
 Data: <&#216;W&#231; &#246;           > D8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000210FF896810, 16 bytes long.
 Data: <P &#231; &#246;           > 50 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000210FF896590, 16 bytes long.
 Data: <0 &#231; &#246;           > 30 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000210FF897210, 16 bytes long.
 Data: <&#224; &#231; &#246;           > E0 02 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000210FF896900, 16 bytes long.
 Data: <  &#231; &#246;           > 10 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000210FF896DB0, 16 bytes long.
 Data: <p &#231; &#246;           > 70 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000210FF896540, 16 bytes long.
 Data: < &#192;&#229; &#246;           > 18 C0 E5 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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