Task 38638786

Name p38_3_A30_A31_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND7136_0
Workunit 31586506
Created 30 Apr 2026, 10:40:39 UTC
Sent 30 Apr 2026, 10:40:46 UTC
Report deadline 5 May 2026, 10:40:46 UTC
Received 2 May 2026, 1:00:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652211
Run time 7 hours 50 min 22 sec
CPU time 7 hours 14 min 30 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 665.02 MB
Peak swap size 11.38 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:41:58 (35404): wrapper (7.9.26016): starting
18:41:58 (35404): 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
18:42:09 (35404): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:42:09 (35404): 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
02:59:15 (35404): C:/Windows/system32/cmd.exe exited; CPU time 26070.968750
02:59:15 (35404): 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: 746897203 bytes.
Dumping objects ->
{3835217} normal block at 0x0000026D3FA51560, 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 0x0000026D3FB936D0, 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 0x0000026D3FB93EB0, 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 0x0000026D3FB93010, 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 0x0000026D3FB93490, 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 0x0000026D3FA50A00, 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 0x0000026D3FBE4090, 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 0x0000026D3DE571F0, 8 bytes long.
 Data: <  &#221;=m   > 00 00 DD 3D 6D 02 00 00 
{3834530} normal block at 0x0000026D3FBE4710, 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 0x0000026D3DE567F0, 8 bytes long.
 Data: <@&#231;&#172;?m   > 40 E7 AC 3F 6D 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000026D3DE614C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026D3DE5CA60, 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 0x0000026D3DE62A50, 16 bytes long.
 Data: <&#232;;&#230;=m           > E8 3B E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026D3DE629B0, 16 bytes long.
 Data: <&#192;;&#230;=m           > C0 3B E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026D3DE5D6C0, 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 0x0000026D3DE62B40, 16 bytes long.
 Data: < ;&#230;=m           > 98 3B E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026D3DE62640, 16 bytes long.
 Data: <p;&#230;=m           > 70 3B E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026D3DE631D0, 16 bytes long.
 Data: <H;&#230;=m           > 48 3B E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026D3DE62D20, 16 bytes long.
 Data: < ;&#230;=m           > 20 3B E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026D3DE5BC30, 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 0x0000026D3DE62C30, 16 bytes long.
 Data: <H&#180;&#228;=m           > 48 B4 E4 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026D3DE5D420, 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 0x0000026D3DE62CD0, 16 bytes long.
 Data: < &#180;&#228;=m           > 20 B4 E4 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026D3DE62960, 16 bytes long.
 Data: <&#248;&#179;&#228;=m           > F8 B3 E4 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026D3DE625F0, 16 bytes long.
 Data: <&#208;&#179;&#228;=m           > D0 B3 E4 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026D3DE63040, 16 bytes long.
 Data: <&#168;&#179;&#228;=m           > A8 B3 E4 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026D3DE62AF0, 16 bytes long.
 Data: < &#179;&#228;=m           > 80 B3 E4 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026D3DE62910, 16 bytes long.
 Data: <X&#179;&#228;=m           > 58 B3 E4 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026D3DE5DAE0, 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 0x0000026D3DE625A0, 16 bytes long.
 Data: <0&#179;&#228;=m           > 30 B3 E4 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026D3DE4B330, 320 bytes long.
 Data: <&#160;%&#230;=m   &#224;&#218;&#229;=m   > A0 25 E6 3D 6D 02 00 00 E0 DA E5 3D 6D 02 00 00 
{270} normal block at 0x0000026D3DE62500, 16 bytes long.
 Data: < ;&#230;=m           > 00 3B E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026D3DE63400, 16 bytes long.
 Data: <&#216;:&#230;=m           > D8 3A E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026D3DE5D120, 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 0x0000026D3DE628C0, 16 bytes long.
 Data: <&#176;:&#230;=m           > B0 3A E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026D3DE5D060, 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 0x0000026D3DE62FF0, 16 bytes long.
 Data: <&#248;9&#230;=m           > F8 39 E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026D3DE62FA0, 16 bytes long.
 Data: <&#208;9&#230;=m           > D0 39 E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026D3DE62730, 16 bytes long.
 Data: <&#168;9&#230;=m           > A8 39 E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026D3DE62870, 16 bytes long.
 Data: < 9&#230;=m           > 80 39 E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026D3DE62EB0, 16 bytes long.
 Data: <X9&#230;=m           > 58 39 E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026D3DE62F50, 16 bytes long.
 Data: <09&#230;=m           > 30 39 E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026D3DE63360, 16 bytes long.
 Data: < &#185;&#229;=m           > 20 B9 E5 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026D3DE5B920, 40 bytes long.
 Data: <`3&#230;=m     &#165;?m   > 60 33 E6 3D 6D 02 00 00 00 0A A5 3F 6D 02 00 00 
{256} normal block at 0x0000026D3DE62BE0, 16 bytes long.
 Data: < 9&#230;=m           > 10 39 E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026D3DE62550, 16 bytes long.
 Data: <&#232;8&#230;=m           > E8 38 E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000026D3DE5D960, 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 0x0000026D3DE62A00, 16 bytes long.
 Data: <&#192;8&#230;=m           > C0 38 E6 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000026D3DE638C0, 992 bytes long.
 Data: < *&#230;=m   `&#217;&#229;=m   > 00 2A E6 3D 6D 02 00 00 60 D9 E5 3D 6D 02 00 00 
{88} normal block at 0x0000026D3DE5D780, 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 0x0000026D3DE572E0, 16 bytes long.
 Data: < &#182;&#229;=m           > 10 B6 E5 3D 6D 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000026D3DE5B610, 40 bytes long.
 Data: <&#224;r&#229;=m    &#215;&#229;=m   > E0 72 E5 3D 6D 02 00 00 80 D7 E5 3D 6D 02 00 00 
{65} normal block at 0x0000026D3DE56F20, 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 0x0000026D3DE56A20, 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 0x0000026D3DE56C00, 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 0x0000026D3DE56BB0, 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 0x0000026D3DE56ED0, 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 0x0000026D3DE57380, 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 0x0000026D3DE56E80, 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 0x0000026D3DE57290, 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 0x0000026D3DE56D40, 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 0x0000026D3DE569D0, 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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