Task 38625216

Name	p38_2_A04_A15_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND8533_0
Workunit	31575478
Created	23 Apr 2026, 11:49:45 UTC
Sent	23 Apr 2026, 11:49:52 UTC
Report deadline	28 Apr 2026, 11:49:52 UTC
Received	23 Apr 2026, 16:29:43 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	609955
Run time	4 hours 36 min 26 sec
CPU time	4 hours 22 min 45 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	22,593.40 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	744.77 MB
Peak swap size	9.93 GB
Peak disk usage	4.18 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:54:43 (32924): wrapper (7.9.26016): starting
20:54:43 (32924): 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
20:54:45 (32924): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:54:45 (32924): 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 'D:\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 'D:\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
01:26:46 (32924): C:/Windows/system32/cmd.exe exited; CPU time 15765.359375
01:26:46 (32924): 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: 260172951 bytes.
Dumping objects ->
{3835582} normal block at 0x000001FF6A8D5B10, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835571} normal block at 0x000001FF6CA01880, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835560} normal block at 0x000001FF6CA014C0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835549} normal block at 0x000001FF6CA025A0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835538} normal block at 0x000001FF6CA022A0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835507} normal block at 0x000001FF6A8D5B80, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835496} normal block at 0x000001FF6A93AE00, 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) : {3835493} normal block at 0x000001FF6A8CE530, 8 bytes long.
 Data: <   j    > 00 00 84 6A FF 01 00 00 
{3834771} normal block at 0x000001FF6A93A6B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x000001FF6A8CE800, 8 bytes long.
 Data: <&#176;  j    > B0 E0 8B 6A FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001FF6A8C1040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001FF6A8C24E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001FF6A8D6E20, 16 bytes long.
 Data: < v j            > 18 76 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001FF6A8D6AB0, 16 bytes long.
 Data: < u j            > F0 75 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FF6A8D0140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001FF6A8D6420, 16 bytes long.
 Data: <&#200;u j            > C8 75 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FF6A8D6D30, 16 bytes long.
 Data: < u j            > A0 75 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FF6A8D6A60, 16 bytes long.
 Data: <xu j            > 78 75 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FF6A8D70A0, 16 bytes long.
 Data: <Pu j            > 50 75 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FF6A8D5A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001FF6A8D7050, 16 bytes long.
 Data: <(  j            > 28 1F 8C 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FF6A8D08C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001FF6A8D6BF0, 16 bytes long.
 Data: <   j            > 00 1F 8C 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FF6A8D6DD0, 16 bytes long.
 Data: <&#216;  j            > D8 1E 8C 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FF6A8D6330, 16 bytes long.
 Data: <&#176;  j            > B0 1E 8C 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FF6A8D7000, 16 bytes long.
 Data: <   j            > 88 1E 8C 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FF6A8D6BA0, 16 bytes long.
 Data: <`  j            > 60 1E 8C 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FF6A8D71E0, 16 bytes long.
 Data: <8  j            > 38 1E 8C 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FF6A8CFF60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001FF6A8D6FB0, 16 bytes long.
 Data: <   j            > 10 1E 8C 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FF6A8C1E10, 320 bytes long.
 Data: <&#176;o j    `  j    > B0 6F 8D 6A FF 01 00 00 60 FF 8C 6A FF 01 00 00 
{280} normal block at 0x000001FF6A8D7190, 16 bytes long.
 Data: <0u j            > 30 75 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FF6A8D6600, 16 bytes long.
 Data: < u j            > 08 75 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FF6A8D0860, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001FF6A8D6F60, 16 bytes long.
 Data: < t j            > E0 74 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FF6A8D05C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001FF6A8D66F0, 16 bytes long.
 Data: <(t j            > 28 74 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FF6A8D66A0, 16 bytes long.
 Data: < t j            > 00 74 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FF6A8D67E0, 16 bytes long.
 Data: <&#216;s j            > D8 73 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FF6A8D7280, 16 bytes long.
 Data: <&#176;s j            > B0 73 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FF6A8D69C0, 16 bytes long.
 Data: < s j            > 88 73 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FF6A8D6970, 16 bytes long.
 Data: <`s j            > 60 73 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FF6A8D7140, 16 bytes long.
 Data: <&#208;\ j            > D0 5C 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FF6A8D5CD0, 40 bytes long.
 Data: <@q j     [ j    > 40 71 8D 6A FF 01 00 00 80 5B 8D 6A FF 01 00 00 
{266} normal block at 0x000001FF6A8D6790, 16 bytes long.
 Data: <@s j            > 40 73 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FF6A8D6CE0, 16 bytes long.
 Data: < s j            > 18 73 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FF6A8CFEA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001FF6A8D6B50, 16 bytes long.
 Data: < r j            > F0 72 8D 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FF6A8D72F0, 992 bytes long.
 Data: <Pk j       j    > 50 6B 8D 6A FF 01 00 00 A0 FE 8C 6A FF 01 00 00 
{98} normal block at 0x000001FF6A8D0800, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001FF6A8CDF40, 16 bytes long.
 Data: < &#220; j            > 10 DC 8B 6A FF 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001FF6A8BDC10, 40 bytes long.
 Data: <@&#223; j       j    > 40 DF 8C 6A FF 01 00 00 00 08 8D 6A FF 01 00 00 
{73} normal block at 0x000001FF6A8CDE50, 16 bytes long.
 Data: <  f             > 80 EA 66 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FF6A8CE3A0, 16 bytes long.
 Data: <@ f             > 40 E9 66 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FF6A8CDC20, 16 bytes long.
 Data: < Wc             > F8 57 63 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FF6A8CE120, 16 bytes long.
 Data: <&#216;Wc             > D8 57 63 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FF6A8CE620, 16 bytes long.
 Data: <P c             > 50 04 63 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FF6A8CDB30, 16 bytes long.
 Data: <0 c             > 30 04 63 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FF6A8CE490, 16 bytes long.
 Data: <  c             > E0 02 63 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FF6A8CDEA0, 16 bytes long.
 Data: <  c             > 10 04 63 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FF6A8CE670, 16 bytes long.
 Data: <p c             > 70 04 63 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FF6A8CE850, 16 bytes long.
 Data: < &#192;a             > 18 C0 61 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>