Task 38620655

Name p38_2_A04_A15_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND9005_0
Workunit 31571787
Created 19 Apr 2026, 10:46:09 UTC
Sent 19 Apr 2026, 10:46:16 UTC
Report deadline 24 Apr 2026, 10:46:16 UTC
Received 20 Apr 2026, 13:21:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647893
Run time 5 hours 30 min 45 sec
CPU time 5 hours 21 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,119.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.48 MB
Peak swap size 11.37 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:47:13 (14140): wrapper (7.9.26016): starting
06:47:13 (14140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
06:47:14 (14140): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:47:14 (14140): 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
12:17:10 (14140): C:/Windows/system32/cmd.exe exited; CPU time 19265.125000
12:17:10 (14140): 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: 359930019 bytes.
Dumping objects ->
{3835245} normal block at 0x000001EB4C7D92E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001EB4C7D9270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001EB4C7D8E10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835212} normal block at 0x000001EB4C7D8D30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001EB4C7D9200, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835170} normal block at 0x000001EB4E5B5B70, 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) : {3835157} normal block at 0x000001EB4C7AD430, 8 bytes long.
 Data: <  vL&#235;   > 00 00 76 4C EB 01 00 00 
{3833959} normal block at 0x000001EB4C7ADA70, 8 bytes long.
 Data: <@L{L&#235;   > 40 4C 7B 4C EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001EB4C7A1320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EB4C7A2060, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001EB4C7B5490, 16 bytes long.
 Data: <He{L&#235;           > 48 65 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EB4C7B5B20, 16 bytes long.
 Data: < e{L&#235;           > 20 65 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EB4C7B1630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001EB4C7B5A80, 16 bytes long.
 Data: <&#248;d{L&#235;           > F8 64 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EB4C7B57B0, 16 bytes long.
 Data: <&#208;d{L&#235;           > D0 64 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EB4C7B5A30, 16 bytes long.
 Data: <&#168;d{L&#235;           > A8 64 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EB4C7B5760, 16 bytes long.
 Data: < d{L&#235;           > 80 64 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EB4C7AF890, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001EB4C7B5F30, 16 bytes long.
 Data: < &#180;yL&#235;           > 18 B4 79 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EB4C7B15D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001EB4C7B5E90, 16 bytes long.
 Data: <&#240;&#179;yL&#235;           > F0 B3 79 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EB4C7B5CB0, 16 bytes long.
 Data: <&#200;&#179;yL&#235;           > C8 B3 79 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EB4C7B5990, 16 bytes long.
 Data: <&#160;&#179;yL&#235;           > A0 B3 79 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EB4C7B5EE0, 16 bytes long.
 Data: <x&#179;yL&#235;           > 78 B3 79 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EB4C7B5FD0, 16 bytes long.
 Data: <P&#179;yL&#235;           > 50 B3 79 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EB4C7B5D00, 16 bytes long.
 Data: <(&#179;yL&#235;           > 28 B3 79 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EB4C7B0B50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001EB4C7B53A0, 16 bytes long.
 Data: < &#179;yL&#235;           > 00 B3 79 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EB4C79B300, 320 bytes long.
 Data: <&#160;S{L&#235;   P {L&#235;   > A0 53 7B 4C EB 01 00 00 50 0B 7B 4C EB 01 00 00 
{275} normal block at 0x000001EB4C7B5350, 16 bytes long.
 Data: <`d{L&#235;           > 60 64 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EB4C7B5710, 16 bytes long.
 Data: <8d{L&#235;           > 38 64 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EB4C7B0A30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001EB4C7B5670, 16 bytes long.
 Data: < d{L&#235;           > 10 64 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EB4C7B1870, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001EB4C7B61B0, 16 bytes long.
 Data: <Xc{L&#235;           > 58 63 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EB4C7B56C0, 16 bytes long.
 Data: <0c{L&#235;           > 30 63 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EB4C7B5580, 16 bytes long.
 Data: < c{L&#235;           > 08 63 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EB4C7B58F0, 16 bytes long.
 Data: <&#224;b{L&#235;           > E0 62 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EB4C7B5C60, 16 bytes long.
 Data: <&#184;b{L&#235;           > B8 62 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EB4C7B59E0, 16 bytes long.
 Data: < b{L&#235;           > 90 62 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EB4C7B5E40, 16 bytes long.
 Data: <&#192;&#243;zL&#235;           > C0 F3 7A 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EB4C7AF3C0, 40 bytes long.
 Data: <@^{L&#235;   p[[N&#235;   > 40 5E 7B 4C EB 01 00 00 70 5B 5B 4E EB 01 00 00 
{261} normal block at 0x000001EB4C7B5850, 16 bytes long.
 Data: <pb{L&#235;           > 70 62 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EB4C7B5940, 16 bytes long.
 Data: <Hb{L&#235;           > 48 62 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EB4C7B1570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001EB4C7B5440, 16 bytes long.
 Data: < b{L&#235;           > 20 62 7B 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EB4C7B6220, 992 bytes long.
 Data: <@T{L&#235;   p {L&#235;   > 40 54 7B 4C EB 01 00 00 70 15 7B 4C EB 01 00 00 
{93} normal block at 0x000001EB4C7B1210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001EB4C7AD110, 16 bytes long.
 Data: <p&#242;zL&#235;           > 70 F2 7A 4C EB 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001EB4C7AF270, 40 bytes long.
 Data: < &#209;zL&#235;     {L&#235;   > 10 D1 7A 4C EB 01 00 00 10 12 7B 4C EB 01 00 00 
{70} normal block at 0x000001EB4C7ADB60, 16 bytes long.
 Data: < &#234;&#156;N&#247;           > 80 EA 9C 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EB4C7ADCA0, 16 bytes long.
 Data: <@&#233;&#156;N&#247;           > 40 E9 9C 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EB4C7ADE80, 16 bytes long.
 Data: <&#248;W N&#247;           > F8 57 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EB4C7ADE30, 16 bytes long.
 Data: <&#216;W N&#247;           > D8 57 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EB4C7AD610, 16 bytes long.
 Data: <P  N&#247;           > 50 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EB4C7AD5C0, 16 bytes long.
 Data: <0  N&#247;           > 30 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EB4C7AD020, 16 bytes long.
 Data: <&#224;  N&#247;           > E0 02 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EB4C7ACFD0, 16 bytes long.
 Data: <   N&#247;           > 10 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EB4C7ADC50, 16 bytes long.
 Data: <p  N&#247;           > 70 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EB4C7ADA20, 16 bytes long.
 Data: < &#192;&#151;N&#247;           > 18 C0 97 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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