Task 38629358

Name cdk8_A16_A31_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND5384_5
Workunit 31577308
Created 25 Apr 2026, 3:20:56 UTC
Sent 25 Apr 2026, 3:21:38 UTC
Report deadline 30 Apr 2026, 3:21:38 UTC
Received 25 Apr 2026, 6:15:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647487
Run time 2 hours 51 min 33 sec
CPU time 2 hours 51 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 110,987.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 988.25 MB
Peak swap size 13.61 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:30:38 (44008): wrapper (7.9.26016): starting
23:30:38 (44008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
23:30:39 (44008): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:30:39 (44008): 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:\ProgramData\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 'C:\ProgramData\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
02:13:49 (44008): C:/Windows/system32/cmd.exe exited; CPU time 10293.687500
02:13:49 (44008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 174895511 bytes.
Dumping objects ->
{3835258} normal block at 0x0000023B419753F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000023B41975310, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000023B419751C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x0000023B41975380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000023B41975230, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x0000023B4363C130, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835170} normal block at 0x0000023B4196D980, 8 bytes long.
 Data: <  &#214;A;   > 00 00 D6 41 3B 02 00 00 
{3833947} normal block at 0x0000023B4196D480, 8 bytes long.
 Data: <0MiC;   > 30 4D 69 43 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000023B41960CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023B41962760, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000023B41975EC0, 16 bytes long.
 Data: <Xl&#151;A;           > 58 6C 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023B41975CE0, 16 bytes long.
 Data: <0l&#151;A;           > 30 6C 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023B41970FC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000023B41975F10, 16 bytes long.
 Data: < l&#151;A;           > 08 6C 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023B41975B50, 16 bytes long.
 Data: <&#224;k&#151;A;           > E0 6B 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023B41975AB0, 16 bytes long.
 Data: <&#184;k&#151;A;           > B8 6B 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023B41975A60, 16 bytes long.
 Data: < k&#151;A;           > 90 6B 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023B41974F20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000023B41975D30, 16 bytes long.
 Data: <&#200;&#242;&#149;A;           > C8 F2 95 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023B41971860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000023B419766E0, 16 bytes long.
 Data: <&#160;&#242;&#149;A;           > A0 F2 95 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023B41975DD0, 16 bytes long.
 Data: <x&#242;&#149;A;           > 78 F2 95 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023B41976280, 16 bytes long.
 Data: <P&#242;&#149;A;           > 50 F2 95 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023B41976690, 16 bytes long.
 Data: <(&#242;&#149;A;           > 28 F2 95 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023B41976000, 16 bytes long.
 Data: < &#242;&#149;A;           > 00 F2 95 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023B41976500, 16 bytes long.
 Data: <&#216;&#241;&#149;A;           > D8 F1 95 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023B41971800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000023B41975A10, 16 bytes long.
 Data: <&#176;&#241;&#149;A;           > B0 F1 95 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023B4195F1B0, 320 bytes long.
 Data: < Z&#151;A;     &#151;A;   > 10 5A 97 41 3B 02 00 00 00 18 97 41 3B 02 00 00 
{269} normal block at 0x0000023B41976550, 16 bytes long.
 Data: <pk&#151;A;           > 70 6B 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023B41976460, 16 bytes long.
 Data: <Hk&#151;A;           > 48 6B 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023B41971B60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000023B41975E70, 16 bytes long.
 Data: < k&#151;A;           > 20 6B 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023B419715C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000023B41975970, 16 bytes long.
 Data: <hj&#151;A;           > 68 6A 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023B41975F60, 16 bytes long.
 Data: <@j&#151;A;           > 40 6A 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023B41976140, 16 bytes long.
 Data: < j&#151;A;           > 18 6A 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023B41976780, 16 bytes long.
 Data: <&#240;i&#151;A;           > F0 69 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023B41975D80, 16 bytes long.
 Data: <&#200;i&#151;A;           > C8 69 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023B41975B00, 16 bytes long.
 Data: <&#160;i&#151;A;           > A0 69 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023B41975C90, 16 bytes long.
 Data: <@N&#151;A;           > 40 4E 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023B41974E40, 40 bytes long.
 Data: < \&#151;A;   0&#193;cC;   > 90 5C 97 41 3B 02 00 00 30 C1 63 43 3B 02 00 00 
{255} normal block at 0x0000023B419759C0, 16 bytes long.
 Data: < i&#151;A;           > 80 69 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023B41976870, 16 bytes long.
 Data: <Xi&#151;A;           > 58 69 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023B41971D40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000023B41976730, 16 bytes long.
 Data: <0i&#151;A;           > 30 69 97 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000023B41976930, 992 bytes long.
 Data: <0g&#151;A;   @ &#151;A;   > 30 67 97 41 3B 02 00 00 40 1D 97 41 3B 02 00 00 
{87} normal block at 0x0000023B41971A40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000023B4196D750, 16 bytes long.
 Data: <0&#234;&#149;A;           > 30 EA 95 41 3B 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000023B4195EA30, 40 bytes long.
 Data: <P&#215;&#150;A;   @ &#151;A;   > 50 D7 96 41 3B 02 00 00 40 1A 97 41 3B 02 00 00 
{64} normal block at 0x0000023B4196E1A0, 16 bytes long.
 Data: < &#234;&#211;&#245;&#247;           > 80 EA D3 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023B4196D520, 16 bytes long.
 Data: <@&#233;&#211;&#245;&#247;           > 40 E9 D3 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023B4196D700, 16 bytes long.
 Data: <&#248;W&#208;&#245;&#247;           > F8 57 D0 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023B4196DB10, 16 bytes long.
 Data: <&#216;W&#208;&#245;&#247;           > D8 57 D0 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023B4196D610, 16 bytes long.
 Data: <P &#208;&#245;&#247;           > 50 04 D0 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023B4196E150, 16 bytes long.
 Data: <0 &#208;&#245;&#247;           > 30 04 D0 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023B4196DD40, 16 bytes long.
 Data: <&#224; &#208;&#245;&#247;           > E0 02 D0 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023B4196E100, 16 bytes long.
 Data: <  &#208;&#245;&#247;           > 10 04 D0 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023B4196D7F0, 16 bytes long.
 Data: <p &#208;&#245;&#247;           > 70 04 D0 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023B4196D6B0, 16 bytes long.
 Data: < &#192;&#206;&#245;&#247;           > 18 C0 CE F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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