Task 38617961

Name p38_2_A27_A25_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND0183_0
Workunit 31569527
Created 18 Apr 2026, 8:50:49 UTC
Sent 18 Apr 2026, 8:51:01 UTC
Report deadline 23 Apr 2026, 8:51:01 UTC
Received 18 Apr 2026, 17:26:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593616
Run time 3 hours 53 min 2 sec
CPU time 3 hours 53 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,505.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.48 MB
Peak swap size 6.90 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:39:26 (38032): wrapper (7.9.26016): starting
22:39:26 (38032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
22:39:27 (38032): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:39:27 (38032): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#130;&#205;&#129;A&#147;&#224;&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#130;&#220;&#130;&#189;&#130;&#205;&#138;O&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#129;A
&#145;&#128;&#141;&#236;&#137;&#194;&#148;\&#130;&#200;&#131;v&#131;&#141;&#131;O&#131;&#137;&#131;&#128;&#130;&#220;&#130;&#189;&#130;&#205;&#131;o&#131;b&#131;` &#131;t&#131;@&#131;C&#131;&#139;&#130;&#198;&#130;&#181;&#130;&#196;&#148;F&#142;&#175;&#130;&#179;&#130;&#234;&#130;&#196;&#130;&#162;&#130;&#220;&#130;&#185;&#130;&#241;&#129;B
  WARNING: The script pyaml.exe is installed in 'D:\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 'D:\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
02:25:58 (38032): C:/Windows/system32/cmd.exe exited; CPU time 13982.578125
02:25:58 (38032): 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: 207054037 bytes.
Dumping objects ->
{3835325} normal block at 0x000001A093DB0A00, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835314} normal block at 0x000001A093DB0D80, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001A093DB1480, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835292} normal block at 0x000001A093DB0DF0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x000001A093DB0CA0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835250} normal block at 0x000001A093EA9680, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x000001A091EFE3B0, 8 bytes long.
 Data: <        > 00 00 EB 91 A0 01 00 00 
{3834073} normal block at 0x000001A091EFDEB0, 8 bytes long.
 Data: <`N      > 60 4E F0 93 A0 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001A091EF1AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001A091EF27E0, 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 0x000001A091F06FC0, 16 bytes long.
 Data: < t              > E8 74 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A091F06890, 16 bytes long.
 Data: <&#192;t              > C0 74 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A091F006E0, 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 0x000001A091F06ED0, 16 bytes long.
 Data: < t              > 98 74 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A091F06520, 16 bytes long.
 Data: <pt              > 70 74 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A091F07010, 16 bytes long.
 Data: <Ht              > 48 74 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A091F06E80, 16 bytes long.
 Data: < t              > 20 74 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A091F02230, 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 0x000001A091F07150, 16 bytes long.
 Data: <                > E8 1B F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A091F009E0, 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 0x000001A091F06E30, 16 bytes long.
 Data: <&#192;               > C0 1B F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A091F06D40, 16 bytes long.
 Data: <                > 98 1B F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A091F064D0, 16 bytes long.
 Data: <p               > 70 1B F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A091F06CF0, 16 bytes long.
 Data: <H               > 48 1B F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A091F06390, 16 bytes long.
 Data: <                > 20 1B F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A091F06700, 16 bytes long.
 Data: <                > F8 1A F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A091F004A0, 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 0x000001A091F06750, 16 bytes long.
 Data: <&#208;               > D0 1A F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A091F01AD0, 320 bytes long.
 Data: <Pg              > 50 67 F0 91 A0 01 00 00 A0 04 F0 91 A0 01 00 00 
{280} normal block at 0x000001A091F06480, 16 bytes long.
 Data: < t              > 00 74 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A091F06CA0, 16 bytes long.
 Data: <&#216;s              > D8 73 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A091F00800, 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 0x000001A091F06B10, 16 bytes long.
 Data: <&#176;s              > B0 73 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A091F00440, 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 0x000001A091F063E0, 16 bytes long.
 Data: < r              > F8 72 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A091F06C50, 16 bytes long.
 Data: <&#208;r              > D0 72 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A091F06340, 16 bytes long.
 Data: <&#168;r              > A8 72 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A091F06840, 16 bytes long.
 Data: < r              > 80 72 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A091F06200, 16 bytes long.
 Data: <Xr              > 58 72 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A091F06C00, 16 bytes long.
 Data: <0r              > 30 72 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A091F06D90, 16 bytes long.
 Data: <                > 90 1F F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A091F01F90, 40 bytes long.
 Data: < m              > 90 6D F0 91 A0 01 00 00 80 96 EA 93 A0 01 00 00 
{266} normal block at 0x000001A091F06A70, 16 bytes long.
 Data: < r              > 10 72 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A091F06B60, 16 bytes long.
 Data: < q              > E8 71 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A091F00680, 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 0x000001A091F069D0, 16 bytes long.
 Data: <&#192;q              > C0 71 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A091F071C0, 992 bytes long.
 Data: <&#208;i              > D0 69 F0 91 A0 01 00 00 80 06 F0 91 A0 01 00 00 
{98} normal block at 0x000001A091F007A0, 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 0x000001A091EFE7C0, 16 bytes long.
 Data: <@%              > 40 25 F0 91 A0 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001A091F02540, 40 bytes long.
 Data: <&#192;               > C0 E7 EF 91 A0 01 00 00 A0 07 F0 91 A0 01 00 00 
{73} normal block at 0x000001A091EFE400, 16 bytes long.
 Data: <   j            > 80 EA EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A091EFE220, 16 bytes long.
 Data: <@  j            > 40 E9 EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A091EFE090, 16 bytes long.
 Data: < W j            > F8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A091EFE720, 16 bytes long.
 Data: <&#216;W j            > D8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A091EFE1D0, 16 bytes long.
 Data: <P  j            > 50 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A091EFE540, 16 bytes long.
 Data: <0  j            > 30 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A091EFDB90, 16 bytes long.
 Data: <   j            > E0 02 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A091EFE860, 16 bytes long.
 Data: <   j            > 10 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A091EFE4F0, 16 bytes long.
 Data: <p  j            > 70 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A091EFE6D0, 16 bytes long.
 Data: < &#192; j            > 18 C0 E7 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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