Task 38600982

Name	p38_A30_A33_r0_4-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND0243_0
Workunit	31555621
Created	9 Apr 2026, 9:07:28 UTC
Sent	9 Apr 2026, 9:07:30 UTC
Report deadline	14 Apr 2026, 9:07:30 UTC
Received	10 Apr 2026, 3:23:37 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	536931
Run time	17 hours 59 min 11 sec
CPU time	17 hours 40 min 15 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	2,143.50 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	654.63 MB
Peak swap size	2.14 GB
Peak disk usage	4.06 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:09:37 (12692): wrapper (7.9.26016): starting
18:09:37 (12692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
18:09:40 (12692): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:09:40 (12692): 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:\BoincData\slots\7\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:\BoincData\slots\7\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:20:13 (12692): C:/Windows/system32/cmd.exe exited; CPU time 63615.109375
12:20:13 (12692): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 894368255 bytes.
Dumping objects ->
{3835318} normal block at 0x000002003CBB13A0, 48 bytes long.
 Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835307} normal block at 0x000002003CD12F40, 32 bytes long.
 Data: <HOME=D:\BoincDat> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835296} normal block at 0x000002003CD12D00, 32 bytes long.
 Data: <TMP=D:\BoincData> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 61 
{3835285} normal block at 0x000002003CD135A0, 32 bytes long.
 Data: <TEMP=D:\BoincDat> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835274} normal block at 0x000002003CD121C0, 32 bytes long.
 Data: <TMPDIR=D:\BoincD> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 44 
{3835243} normal block at 0x000002003CBB0DF0, 48 bytes long.
 Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835232} normal block at 0x000002003CC6FB50, 175 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) : {3835229} normal block at 0x00000200395A4600, 8 bytes long.
 Data: <  &#220;<    > 00 00 DC 3C 00 02 00 00 
{3834625} normal block at 0x000002003CC6FE20, 175 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834029} normal block at 0x00000200395A4CE0, 8 bytes long.
 Data: <&#176;&#171;Z9    > B0 AB 5A 39 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000200395A81B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000200395A2D20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000200395A9A90, 16 bytes long.
 Data: <  Z9            > 08 93 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000200395A9D60, 16 bytes long.
 Data: <  Z9            > E0 92 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000200395A38D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000200395A9D10, 16 bytes long.
 Data: <&#184; Z9            > B8 92 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000200395A99F0, 16 bytes long.
 Data: <  Z9            > 90 92 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000200395A9A40, 16 bytes long.
 Data: <h Z9            > 68 92 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000200395AA2B0, 16 bytes long.
 Data: <@ Z9            > 40 92 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000200395A1F20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000200395AA260, 16 bytes long.
 Data: <&#184;,Z9            > B8 2C 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000200395A3DB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000200395A9770, 16 bytes long.
 Data: < ,Z9            > 90 2C 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000200395A9FE0, 16 bytes long.
 Data: <h,Z9            > 68 2C 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000200395A9C70, 16 bytes long.
 Data: <@,Z9            > 40 2C 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000200395A9540, 16 bytes long.
 Data: < ,Z9            > 18 2C 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000200395A9CC0, 16 bytes long.
 Data: < +Z9            > F0 2B 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000200395A9860, 16 bytes long.
 Data: <&#200;+Z9            > C8 2B 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000200395A3B10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000200395A9950, 16 bytes long.
 Data: < +Z9            > A0 2B 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000200395A2BA0, 320 bytes long.
 Data: <P Z9     ;Z9    > 50 99 5A 39 00 02 00 00 10 3B 5A 39 00 02 00 00 
{269} normal block at 0x00000200395A9680, 16 bytes long.
 Data: <  Z9            > 20 92 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000200395A99A0, 16 bytes long.
 Data: <  Z9            > F8 91 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000200395A33F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000200395A9C20, 16 bytes long.
 Data: <&#208; Z9            > D0 91 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000200395A3B70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000200395A9F90, 16 bytes long.
 Data: <  Z9            > 18 91 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000200395A9590, 16 bytes long.
 Data: <  Z9            > F0 90 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000200395A4AB0, 16 bytes long.
 Data: <&#200; Z9            > C8 90 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000200395A4A60, 16 bytes long.
 Data: <  Z9            > A0 90 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000200395A4B00, 16 bytes long.
 Data: <x Z9            > 78 90 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000200395A4A10, 16 bytes long.
 Data: <P Z9            > 50 90 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000200395A4100, 16 bytes long.
 Data: < "Z9            > A0 22 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000200395A22A0, 40 bytes long.
 Data: < AZ9      &#187;<    > 00 41 5A 39 00 02 00 00 F0 0D BB 3C 00 02 00 00 
{255} normal block at 0x00000200395A4010, 16 bytes long.
 Data: <0 Z9            > 30 90 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000200395A4E70, 16 bytes long.
 Data: <  Z9            > 08 90 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000200395A37B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000200395A4830, 16 bytes long.
 Data: <  Z9            > E0 8F 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000200395A8FE0, 992 bytes long.
 Data: <0HZ9    &#176;7Z9    > 30 48 5A 39 00 02 00 00 B0 37 5A 39 00 02 00 00 
{87} normal block at 0x00000200395A3AB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000200395A4420, 16 bytes long.
 Data: <  Z9            > E0 20 5A 39 00 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000200395A20E0, 40 bytes long.
 Data: < DZ9    &#176;:Z9    > 20 44 5A 39 00 02 00 00 B0 3A 5A 39 00 02 00 00 
{62} normal block at 0x00000200395A47E0, 16 bytes long.
 Data: <   -            > 80 EA 98 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000200395A41A0, 16 bytes long.
 Data: <@  -            > 40 E9 98 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000200395A46F0, 16 bytes long.
 Data: < W -            > F8 57 95 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000200395A4D80, 16 bytes long.
 Data: <&#216;W -            > D8 57 95 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000200395A4C40, 16 bytes long.
 Data: <P  -            > 50 04 95 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000200395A3FC0, 16 bytes long.
 Data: <0  -            > 30 04 95 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000200395A4880, 16 bytes long.
 Data: <   -            > E0 02 95 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000200395A4240, 16 bytes long.
 Data: <   -            > 10 04 95 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000200395A3F70, 16 bytes long.
 Data: <p  -            > 70 04 95 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000200395A42E0, 16 bytes long.
 Data: < &#192; -            > 18 C0 93 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>