Task 38629773

Name p38_2_A18_A08_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND0618_0
Workunit 31579186
Created 25 Apr 2026, 7:28:25 UTC
Sent 25 Apr 2026, 7:28:26 UTC
Report deadline 30 Apr 2026, 7:28:26 UTC
Received 25 Apr 2026, 12:25:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641876
Run time 4 hours 57 min
CPU time 5 hours 1 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,744.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.13 MB
Peak swap size 9.99 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:34:45 (28720): wrapper (7.9.26016): starting
09:34:45 (28720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
09:34:47 (28720): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:34:47 (28720): 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\25\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\25\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
14:25:04 (28720): C:/Windows/system32/cmd.exe exited; CPU time 18116.234375
14:25:04 (28720): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 317228507 bytes.
Dumping objects ->
{3835293} normal block at 0x0000027B3B508BB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x0000027B3B509320, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x0000027B3B508F30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835260} normal block at 0x0000027B3B5088A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000027B3B508D00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835218} normal block at 0x0000027B3D2A9880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000027B3B4D1640, 255 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) : {3835204} normal block at 0x0000027B3B4DD540, 8 bytes long.
 Data: <   ;{   > 00 00 98 3B 7B 02 00 00 
{3834587} normal block at 0x0000027B3B4D0EC0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000027B3B4DD630, 8 bytes long.
 Data: < &#215;L;{   > 10 D7 4C 3B 7B 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027B3B4D0C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027B3B4D1FE0, 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 0x0000027B3B4E5FD0, 16 bytes long.
 Data: <&#216;fN;{           > D8 66 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027B3B4E5580, 16 bytes long.
 Data: <&#176;fN;{           > B0 66 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027B3B4E0920, 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 0x0000027B3B4E5D00, 16 bytes long.
 Data: < fN;{           > 88 66 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027B3B4E5BC0, 16 bytes long.
 Data: <`fN;{           > 60 66 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027B3B4E54E0, 16 bytes long.
 Data: <8fN;{           > 38 66 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027B3B4E5E40, 16 bytes long.
 Data: < fN;{           > 10 66 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027B3B4E3AB0, 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 0x0000027B3B4E53F0, 16 bytes long.
 Data: <h&#242;L;{           > 68 F2 4C 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027B3B4E1340, 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 0x0000027B3B4E6340, 16 bytes long.
 Data: <@&#242;L;{           > 40 F2 4C 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027B3B4E5490, 16 bytes long.
 Data: < &#242;L;{           > 18 F2 4C 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027B3B4E5940, 16 bytes long.
 Data: <&#240;&#241;L;{           > F0 F1 4C 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027B3B4E62F0, 16 bytes long.
 Data: <&#200;&#241;L;{           > C8 F1 4C 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027B3B4E5B70, 16 bytes long.
 Data: <&#160;&#241;L;{           > A0 F1 4C 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027B3B4E62A0, 16 bytes long.
 Data: <x&#241;L;{           > 78 F1 4C 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027B3B4E14C0, 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 0x0000027B3B4E5CB0, 16 bytes long.
 Data: <P&#241;L;{           > 50 F1 4C 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027B3B4CF150, 320 bytes long.
 Data: <&#176;\N;{   &#192; N;{   > B0 5C 4E 3B 7B 02 00 00 C0 14 4E 3B 7B 02 00 00 
{275} normal block at 0x0000027B3B4E5990, 16 bytes long.
 Data: <&#240;eN;{           > F0 65 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027B3B4E5850, 16 bytes long.
 Data: <&#200;eN;{           > C8 65 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027B3B4E0C80, 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 0x0000027B3B4E6110, 16 bytes long.
 Data: <&#160;eN;{           > A0 65 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027B3B4E0E00, 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 0x0000027B3B4E5440, 16 bytes long.
 Data: <&#232;dN;{           > E8 64 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027B3B4E5670, 16 bytes long.
 Data: <&#192;dN;{           > C0 64 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027B3B4E5E90, 16 bytes long.
 Data: < dN;{           > 98 64 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027B3B4E5A30, 16 bytes long.
 Data: <pdN;{           > 70 64 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027B3B4E5620, 16 bytes long.
 Data: <HdN;{           > 48 64 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027B3B4E5F30, 16 bytes long.
 Data: < dN;{           > 20 64 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027B3B4E5710, 16 bytes long.
 Data: < ;N;{           > 90 3B 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027B3B4E3B90, 40 bytes long.
 Data: < WN;{     *={   > 10 57 4E 3B 7B 02 00 00 80 98 2A 3D 7B 02 00 00 
{261} normal block at 0x0000027B3B4E5DF0, 16 bytes long.
 Data: < dN;{           > 00 64 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027B3B4E6250, 16 bytes long.
 Data: <&#216;cN;{           > D8 63 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027B3B4E10A0, 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 0x0000027B3B4E5F80, 16 bytes long.
 Data: <&#176;cN;{           > B0 63 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027B3B4E63B0, 992 bytes long.
 Data: < _N;{   &#160; N;{   > 80 5F 4E 3B 7B 02 00 00 A0 10 4E 3B 7B 02 00 00 
{93} normal block at 0x0000027B3B4E1520, 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 0x0000027B3B4DD090, 16 bytes long.
 Data: < 8N;{           > 80 38 4E 3B 7B 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000027B3B4E3880, 40 bytes long.
 Data: < &#208;M;{     N;{   > 90 D0 4D 3B 7B 02 00 00 20 15 4E 3B 7B 02 00 00 
{70} normal block at 0x0000027B3B4DD7C0, 16 bytes long.
 Data: < &#234;&#183; &#247;           > 80 EA B7 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027B3B4DDE00, 16 bytes long.
 Data: <@&#233;&#183; &#247;           > 40 E9 B7 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027B3B4DCFF0, 16 bytes long.
 Data: <&#248;W&#180; &#247;           > F8 57 B4 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027B3B4DDD10, 16 bytes long.
 Data: <&#216;W&#180; &#247;           > D8 57 B4 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027B3B4DD8B0, 16 bytes long.
 Data: <P &#180; &#247;           > 50 04 B4 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027B3B4DDE50, 16 bytes long.
 Data: <0 &#180; &#247;           > 30 04 B4 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027B3B4DD770, 16 bytes long.
 Data: <&#224; &#180; &#247;           > E0 02 B4 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027B3B4DD310, 16 bytes long.
 Data: <  &#180; &#247;           > 10 04 B4 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027B3B4DD720, 16 bytes long.
 Data: <p &#180; &#247;           > 70 04 B4 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027B3B4DD270, 16 bytes long.
 Data: < &#192;&#178; &#247;           > 18 C0 B2 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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