Task 38612732

Name	hif2a_A11_A37_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND0067_0
Workunit	31565308
Created	16 Apr 2026, 10:57:46 UTC
Sent	16 Apr 2026, 10:57:52 UTC
Report deadline	21 Apr 2026, 10:57:52 UTC
Received	17 Apr 2026, 7:25:49 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	619721
Run time	3 hours 6 min 41 sec
CPU time	3 hours 6 min 41 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	50,489.32 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	486.90 MB
Peak swap size	12.65 GB
Peak disk usage	3.55 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:44:10 (23332): wrapper (7.9.26016): starting
05:44:10 (23332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
run.bat
run.sh
05:44:11 (23332): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:44:11 (23332): 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\005\slots\4\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\005\slots\4\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
09:23:59 (23332): C:/Windows/system32/cmd.exe exited; CPU time 11201.109375
09:23:59 (23332): 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: 421440853 bytes.
Dumping objects ->
{3835557} normal block at 0x0000017B67065D90, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x0000017B68F97F70, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x0000017B68F97B50, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x0000017B68F97FD0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x0000017B68F97EB0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x0000017B67066030, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x0000017B670CA8E0, 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) : {3835468} normal block at 0x0000017B6705DFB0, 8 bytes long.
 Data: <  rg{   > 00 00 72 67 7B 01 00 00 
{3834691} normal block at 0x0000017B670CA670, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000017B6705EB90, 8 bytes long.
 Data: <0K&#250;h{   > 30 4B FA 68 7B 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000017B67052410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017B67052DB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000017B670666D0, 16 bytes long.
 Data: < u g{           > 08 75 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017B67066EF0, 16 bytes long.
 Data: <&#224;t g{           > E0 74 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017B670623F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000017B670667C0, 16 bytes long.
 Data: <&#184;t g{           > B8 74 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017B67067120, 16 bytes long.
 Data: < t g{           > 90 74 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017B67066CC0, 16 bytes long.
 Data: <ht g{           > 68 74 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017B670669F0, 16 bytes long.
 Data: <@t g{           > 40 74 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017B670660A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000017B67066950, 16 bytes long.
 Data: <x  g{           > 78 15 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017B67061FD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000017B670663B0, 16 bytes long.
 Data: <P  g{           > 50 15 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017B670662C0, 16 bytes long.
 Data: <(  g{           > 28 15 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017B67066900, 16 bytes long.
 Data: <   g{           > 00 15 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017B67066C70, 16 bytes long.
 Data: <&#216;  g{           > D8 14 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017B670664F0, 16 bytes long.
 Data: <&#176;  g{           > B0 14 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017B67066540, 16 bytes long.
 Data: <   g{           > 88 14 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017B67061730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000017B67066860, 16 bytes long.
 Data: <`  g{           > 60 14 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017B67061460, 320 bytes long.
 Data: <`h g{   0  g{   > 60 68 06 67 7B 01 00 00 30 17 06 67 7B 01 00 00 
{277} normal block at 0x0000017B67066360, 16 bytes long.
 Data: < t g{           > 20 74 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017B670664A0, 16 bytes long.
 Data: <&#248;s g{           > F8 73 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017B67062510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000017B67066310, 16 bytes long.
 Data: <&#208;s g{           > D0 73 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017B67061BB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000017B67066AE0, 16 bytes long.
 Data: < s g{           > 18 73 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017B67066590, 16 bytes long.
 Data: <&#240;r g{           > F0 72 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017B67066680, 16 bytes long.
 Data: <&#200;r g{           > C8 72 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017B67066450, 16 bytes long.
 Data: <&#160;r g{           > A0 72 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017B67066FE0, 16 bytes long.
 Data: <xr g{           > 78 72 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017B67066DB0, 16 bytes long.
 Data: <Pr g{           > 50 72 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017B670669A0, 16 bytes long.
 Data: <p^ g{           > 70 5E 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017B67065E70, 40 bytes long.
 Data: <&#160;i g{   0` g{   > A0 69 06 67 7B 01 00 00 30 60 06 67 7B 01 00 00 
{263} normal block at 0x0000017B670665E0, 16 bytes long.
 Data: <0r g{           > 30 72 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017B67066630, 16 bytes long.
 Data: < r g{           > 08 72 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017B670618B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000017B67066F90, 16 bytes long.
 Data: <&#224;q g{           > E0 71 06 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017B670671E0, 992 bytes long.
 Data: < o g{   &#176;  g{   > 90 6F 06 67 7B 01 00 00 B0 18 06 67 7B 01 00 00 
{95} normal block at 0x0000017B67061850, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000017B6705E190, 16 bytes long.
 Data: < &#198; g{           > 80 C6 04 67 7B 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000017B6704C680, 40 bytes long.
 Data: < &#225; g{   P  g{   > 90 E1 05 67 7B 01 00 00 50 18 06 67 7B 01 00 00 
{72} normal block at 0x0000017B6705E870, 16 bytes long.
 Data: < &#234;9~&#246;           > 80 EA 39 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017B6705E140, 16 bytes long.
 Data: <@&#233;9~&#246;           > 40 E9 39 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017B6705DEC0, 16 bytes long.
 Data: <&#248;W6~&#246;           > F8 57 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017B6705E550, 16 bytes long.
 Data: <&#216;W6~&#246;           > D8 57 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017B6705ECD0, 16 bytes long.
 Data: <P 6~&#246;           > 50 04 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017B6705E5A0, 16 bytes long.
 Data: <0 6~&#246;           > 30 04 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017B6705E910, 16 bytes long.
 Data: <&#224; 6~&#246;           > E0 02 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017B6705E460, 16 bytes long.
 Data: <  6~&#246;           > 10 04 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017B6705E4B0, 16 bytes long.
 Data: <p 6~&#246;           > 70 04 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017B6705EA50, 16 bytes long.
 Data: < &#192;4~&#246;           > 18 C0 34 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>