Task 38611309

Name hif2a_A39_A17_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND8740_0
Workunit 31564071
Created 15 Apr 2026, 18:20:09 UTC
Sent 15 Apr 2026, 18:20:21 UTC
Report deadline 20 Apr 2026, 18:20:21 UTC
Received 16 Apr 2026, 1:30:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 410651
Run time 7 hours 2 min 42 sec
CPU time 6 hours 22 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,933.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 413.06 MB
Peak swap size 2.60 GB
Peak disk usage 4.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:30:54 (13380): wrapper (7.9.26016): starting
03:30:54 (13380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A17_0.pdb
QB_A39_A17_0.xml
QB_A39_A17.inpcrd
QB_A39_A17_input.yaml
QB_A39_A17.pdb
QB_A39_A17.prmtop
QB_A39_A17_sys.xml
run.bat
run.sh
03:30:56 (13380): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:30:56 (13380): 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 'E:\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 'E:\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
10:30:21 (13380): C:/Windows/system32/cmd.exe exited; CPU time 22927.015625
10:30:21 (13380): 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: 390951127 bytes.
Dumping objects ->
{3835298} normal block at 0x0000012C7BCAAE80, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000012C7BCAA470, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000012C7BCAAF60, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x0000012C7BCAB0B0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000012C7BCAA780, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x0000012C7DB867C0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835210} normal block at 0x0000012C7BC77F60, 8 bytes long.
 Data: <  j},   > 00 00 6A 7D 2C 01 00 00 
{3834069} normal block at 0x0000012C7BC77A60, 8 bytes long.
 Data: < L&#190;},   > 20 4C BE 7D 2C 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000012C7BC84D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000012C7BC6C790, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000012C7BC86C90, 16 bytes long.
 Data: <(r&#200;{,           > 28 72 C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000012C7BC86B50, 16 bytes long.
 Data: < r&#200;{,           > 00 72 C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000012C7BC7CA80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000012C7BC86970, 16 bytes long.
 Data: <&#216;q&#200;{,           > D8 71 C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012C7BC865B0, 16 bytes long.
 Data: <&#176;q&#200;{,           > B0 71 C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012C7BC863D0, 16 bytes long.
 Data: < q&#200;{,           > 88 71 C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012C7BC86A60, 16 bytes long.
 Data: <`q&#200;{,           > 60 71 C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012C7BC7D780, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000012C7BC86380, 16 bytes long.
 Data: <(\&#200;{,           > 28 5C C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012C7BC7C480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000012C7BC86290, 16 bytes long.
 Data: < \&#200;{,           > 00 5C C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012C7BC86560, 16 bytes long.
 Data: <&#216;[&#200;{,           > D8 5B C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012C7BC861A0, 16 bytes long.
 Data: <&#176;[&#200;{,           > B0 5B C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012C7BC86A10, 16 bytes long.
 Data: < [&#200;{,           > 88 5B C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012C7BC86880, 16 bytes long.
 Data: <`[&#200;{,           > 60 5B C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012C7BC861F0, 16 bytes long.
 Data: <8[&#200;{,           > 38 5B C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012C7BC7CC00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000012C7BC86150, 16 bytes long.
 Data: < [&#200;{,           > 10 5B C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012C7BC85B10, 320 bytes long.
 Data: <Pa&#200;{,    &#204;&#199;{,   > 50 61 C8 7B 2C 01 00 00 00 CC C7 7B 2C 01 00 00 
{279} normal block at 0x0000012C7BC86510, 16 bytes long.
 Data: <@q&#200;{,           > 40 71 C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012C7BC86BA0, 16 bytes long.
 Data: < q&#200;{,           > 18 71 C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012C7BC7C300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000012C7BC86100, 16 bytes long.
 Data: < p&#200;{,           > F0 70 C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012C7BC7D0E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000012C7BC85E30, 16 bytes long.
 Data: <8p&#200;{,           > 38 70 C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012C7BC86830, 16 bytes long.
 Data: < p&#200;{,           > 10 70 C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012C7BC86330, 16 bytes long.
 Data: < o&#200;{,           > E8 6F C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012C7BC867E0, 16 bytes long.
 Data: <&#192;o&#200;{,           > C0 6F C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012C7BC85F20, 16 bytes long.
 Data: < o&#200;{,           > 98 6F C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012C7BC86240, 16 bytes long.
 Data: <po&#200;{,           > 70 6F C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012C7BC86010, 16 bytes long.
 Data: < &#215;&#199;{,           > 10 D7 C7 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012C7BC7D710, 40 bytes long.
 Data: < `&#200;{,   &#192;g&#184;},   > 10 60 C8 7B 2C 01 00 00 C0 67 B8 7D 2C 01 00 00 
{265} normal block at 0x0000012C7BC866A0, 16 bytes long.
 Data: <Po&#200;{,           > 50 6F C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012C7BC86C40, 16 bytes long.
 Data: <(o&#200;{,           > 28 6F C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012C7BC7CA20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000012C7BC85DE0, 16 bytes long.
 Data: < o&#200;{,           > 00 6F C8 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012C7BC86F00, 992 bytes long.
 Data: < ]&#200;{,    &#202;&#199;{,   > E0 5D C8 7B 2C 01 00 00 20 CA C7 7B 2C 01 00 00 
{97} normal block at 0x0000012C7BC7D020, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000012C7BC783C0, 16 bytes long.
 Data: <&#176;&#217;&#199;{,           > B0 D9 C7 7B 2C 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000012C7BC7D9B0, 40 bytes long.
 Data: <&#192; &#199;{,    &#208;&#199;{,   > C0 83 C7 7B 2C 01 00 00 20 D0 C7 7B 2C 01 00 00 
{72} normal block at 0x0000012C7BC78280, 16 bytes long.
 Data: <  %             > 80 EA 25 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000012C7BC78050, 16 bytes long.
 Data: <@ %             > 40 E9 25 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000012C7BC777E0, 16 bytes long.
 Data: < W"             > F8 57 22 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012C7BC782D0, 16 bytes long.
 Data: <&#216;W"             > D8 57 22 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012C7BC78460, 16 bytes long.
 Data: <P "             > 50 04 22 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012C7BC77830, 16 bytes long.
 Data: <0 "             > 30 04 22 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012C7BC77B50, 16 bytes long.
 Data: <  "             > E0 02 22 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012C7BC77B00, 16 bytes long.
 Data: <  "             > 10 04 22 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012C7BC77EC0, 16 bytes long.
 Data: <p "             > 70 04 22 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012C7BC779C0, 16 bytes long.
 Data: < &#192;              > 18 C0 20 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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