Task 38642372

Name cdk8_A20_A26_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-3-6-RND6599_0
Workunit 31589086
Created 6 May 2026, 14:56:28 UTC
Sent 6 May 2026, 14:56:34 UTC
Report deadline 11 May 2026, 14:56:34 UTC
Received 8 May 2026, 17:51:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619480
Run time 15 hours 45 min 23 sec
CPU time 3 hours 56 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,497.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 951.36 MB
Peak swap size 5.75 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:06:53 (26056): wrapper (7.9.26016): starting
20:06:53 (26056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A26_0.pdb
QB_A20_A26_0.xml
QB_A20_A26.inpcrd
QB_A20_A26_input.yaml
QB_A20_A26.pdb
QB_A20_A26.prmtop
QB_A20_A26_sys.xml
run.bat
run.sh
20:06:59 (26056): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:06:59 (26056): 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\1\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\1\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
11:51:03 (26056): C:/Windows/system32/cmd.exe exited; CPU time 14212.234375
11:51:03 (26056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1527267349 bytes.
Dumping objects ->
{3835261} normal block at 0x000002895F133720, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x000002895F133E20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000002895F133C60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835228} normal block at 0x000002895F133BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000002895F133B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835186} normal block at 0x0000028960D04320, 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) : {3835173} normal block at 0x000002895F12BC20, 8 bytes long.
 Data: <  &#176;`&#137;   > 00 00 B0 60 89 02 00 00 
{3833957} normal block at 0x000002895F12BB30, 8 bytes long.
 Data: <  &#214;`&#137;   > 20 1E D6 60 89 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002895F1208A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002895F11EAB0, 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 0x000002895F1346B0, 16 bytes long.
 Data: <HT _&#137;           > 48 54 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002895F1347F0, 16 bytes long.
 Data: < T _&#137;           > 20 54 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002895F12E200, 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 0x000002895F1349D0, 16 bytes long.
 Data: <&#248;S _&#137;           > F8 53 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002895F1342F0, 16 bytes long.
 Data: <&#208;S _&#137;           > D0 53 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002895F134980, 16 bytes long.
 Data: <&#168;S _&#137;           > A8 53 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002895F134F20, 16 bytes long.
 Data: < S _&#137;           > 80 53 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002895F133870, 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 0x000002895F134FC0, 16 bytes long.
 Data: <&#168;&#180; _&#137;           > A8 B4 11 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002895F12DEA0, 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 0x000002895F134250, 16 bytes long.
 Data: < &#180; _&#137;           > 80 B4 11 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002895F134CF0, 16 bytes long.
 Data: <X&#180; _&#137;           > 58 B4 11 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002895F134430, 16 bytes long.
 Data: <0&#180; _&#137;           > 30 B4 11 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002895F134E80, 16 bytes long.
 Data: < &#180; _&#137;           > 08 B4 11 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002895F1345C0, 16 bytes long.
 Data: <&#224;&#179; _&#137;           > E0 B3 11 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002895F134ED0, 16 bytes long.
 Data: <&#184;&#179; _&#137;           > B8 B3 11 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002895F12E680, 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 0x000002895F134930, 16 bytes long.
 Data: < &#179; _&#137;           > 90 B3 11 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002895F11B390, 320 bytes long.
 Data: <0I _&#137;    &#230; _&#137;   > 30 49 13 5F 89 02 00 00 80 E6 12 5F 89 02 00 00 
{274} normal block at 0x000002895F134AC0, 16 bytes long.
 Data: <`S _&#137;           > 60 53 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002895F134C00, 16 bytes long.
 Data: <8S _&#137;           > 38 53 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002895F12E800, 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 0x000002895F1342A0, 16 bytes long.
 Data: < S _&#137;           > 10 53 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002895F12EBC0, 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 0x000002895F134610, 16 bytes long.
 Data: <XR _&#137;           > 58 52 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002895F134520, 16 bytes long.
 Data: <0R _&#137;           > 30 52 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002895F134700, 16 bytes long.
 Data: < R _&#137;           > 08 52 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002895F134CA0, 16 bytes long.
 Data: <&#224;Q _&#137;           > E0 51 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002895F1348E0, 16 bytes long.
 Data: <&#184;Q _&#137;           > B8 51 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002895F134A20, 16 bytes long.
 Data: < Q _&#137;           > 90 51 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002895F134890, 16 bytes long.
 Data: < 7 _&#137;           > 90 37 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002895F133790, 40 bytes long.
 Data: < H _&#137;    C&#208;`&#137;   > 90 48 13 5F 89 02 00 00 20 43 D0 60 89 02 00 00 
{260} normal block at 0x000002895F134200, 16 bytes long.
 Data: <pQ _&#137;           > 70 51 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002895F134340, 16 bytes long.
 Data: <HQ _&#137;           > 48 51 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002895F12E080, 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 0x000002895F134F70, 16 bytes long.
 Data: < Q _&#137;           > 20 51 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002895F135120, 992 bytes long.
 Data: <pO _&#137;    &#224; _&#137;   > 70 4F 13 5F 89 02 00 00 80 E0 12 5F 89 02 00 00 
{92} normal block at 0x000002895F12EB00, 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 0x000002895F12BAE0, 16 bytes long.
 Data: < 8 _&#137;           > 00 38 13 5F 89 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002895F133800, 40 bytes long.
 Data: <&#224;&#186; _&#137;    &#235; _&#137;   > E0 BA 12 5F 89 02 00 00 00 EB 12 5F 89 02 00 00 
{69} normal block at 0x000002895F12C300, 16 bytes long.
 Data: < &#234;&#149;&#228;&#247;           > 80 EA 95 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002895F12C710, 16 bytes long.
 Data: <@&#233;&#149;&#228;&#247;           > 40 E9 95 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002895F12C4E0, 16 bytes long.
 Data: <&#248;W&#146;&#228;&#247;           > F8 57 92 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002895F12C0D0, 16 bytes long.
 Data: <&#216;W&#146;&#228;&#247;           > D8 57 92 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002895F12C490, 16 bytes long.
 Data: <P &#146;&#228;&#247;           > 50 04 92 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002895F12BD60, 16 bytes long.
 Data: <0 &#146;&#228;&#247;           > 30 04 92 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002895F12C440, 16 bytes long.
 Data: <&#224; &#146;&#228;&#247;           > E0 02 92 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002895F12BE50, 16 bytes long.
 Data: <  &#146;&#228;&#247;           > 10 04 92 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002895F12BF40, 16 bytes long.
 Data: <p &#146;&#228;&#247;           > 70 04 92 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002895F12C3F0, 16 bytes long.
 Data: < &#192; &#228;&#247;           > 18 C0 90 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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