Task 38611493

Name p38_A27_A22_r0_2-QUICO_ATM_OpenFF_p38-0-6-RND5908_1
Workunit 31561613
Created 15 Apr 2026, 20:06:26 UTC
Sent 15 Apr 2026, 20:06:34 UTC
Report deadline 20 Apr 2026, 20:06:34 UTC
Received 16 Apr 2026, 11:00:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651966
Run time 3 hours 29 min 55 sec
CPU time 3 hours 28 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,653.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 847.99 MB
Peak swap size 13.14 GB
Peak disk usage 4.41 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:24:32 (18004): wrapper (7.9.26016): starting
22:24:32 (18004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
22:24:33 (18004): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:24:33 (18004): 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:\ProgramData\BOINC\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 'C:\ProgramData\BOINC\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.
09:27:24 (13320): wrapper (7.9.26016): starting
09:27:24 (13320): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
12:56:31 (13320): C:/Windows/system32/cmd.exe exited; CPU time 12491.734375
12:56:31 (13320): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 173828054 bytes.
Dumping objects ->
{3850362} normal block at 0x00000203C188C500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850351} normal block at 0x00000203C188C2D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850340} normal block at 0x00000203BFC04700, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850329} normal block at 0x00000203BFC04CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850318} normal block at 0x00000203BFC04690, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850287} normal block at 0x00000203C18D46C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850276} normal block at 0x00000203BFBFA890, 200 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) : {3850273} normal block at 0x00000203BFBFD3D0, 8 bytes long.
 Data: <  &#252;&#191;    > 00 00 FC BF 03 02 00 00 
{3849439} normal block at 0x00000203BFBFB770, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848640} normal block at 0x00000203BFBFD560, 8 bytes long.
 Data: < &#214;&#190;&#191;    > 20 D6 BE BF 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000203BFBF1190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000203BFBF18C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000203BFC05F00, 16 bytes long.
 Data: < e&#192;&#191;            > 18 65 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000203BFC05410, 16 bytes long.
 Data: <&#240;d&#192;&#191;            > F0 64 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000203BFC00620, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000203BFC05D70, 16 bytes long.
 Data: <&#200;d&#192;&#191;            > C8 64 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000203BFC05960, 16 bytes long.
 Data: <&#160;d&#192;&#191;            > A0 64 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000203BFC05C30, 16 bytes long.
 Data: <xd&#192;&#191;            > 78 64 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000203BFC058C0, 16 bytes long.
 Data: <Pd&#192;&#191;            > 50 64 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000203BFC04B60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000203BFC057D0, 16 bytes long.
 Data: <8&#253;&#190;&#191;            > 38 FD BE BF 03 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000203BFC01040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000203BFC06040, 16 bytes long.
 Data: < &#253;&#190;&#191;            > 10 FD BE BF 03 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000203BFC05BE0, 16 bytes long.
 Data: <&#232;&#252;&#190;&#191;            > E8 FC BE BF 03 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000203BFC05780, 16 bytes long.
 Data: <&#192;&#252;&#190;&#191;            > C0 FC BE BF 03 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000203BFC05230, 16 bytes long.
 Data: < &#252;&#190;&#191;            > 98 FC BE BF 03 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000203BFC053C0, 16 bytes long.
 Data: <p&#252;&#190;&#191;            > 70 FC BE BF 03 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000203BFC05B40, 16 bytes long.
 Data: <H&#252;&#190;&#191;            > 48 FC BE BF 03 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000203BFC00DA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000203BFC05D20, 16 bytes long.
 Data: < &#252;&#190;&#191;            > 20 FC BE BF 03 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000203BFBEFC20, 320 bytes long.
 Data: < ]&#192;&#191;    &#160; &#192;&#191;    > 20 5D C0 BF 03 02 00 00 A0 0D C0 BF 03 02 00 00 
{274} normal block at 0x00000203BFC05C80, 16 bytes long.
 Data: <0d&#192;&#191;            > 30 64 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000203BFC05AA0, 16 bytes long.
 Data: < d&#192;&#191;            > 08 64 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000203BFC01520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000203BFC05E60, 16 bytes long.
 Data: <&#224;c&#192;&#191;            > E0 63 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000203BFC00920, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000203BFC054B0, 16 bytes long.
 Data: <(c&#192;&#191;            > 28 63 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000203BFC05370, 16 bytes long.
 Data: < c&#192;&#191;            > 00 63 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000203BFC05320, 16 bytes long.
 Data: <&#216;b&#192;&#191;            > D8 62 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000203BFC05730, 16 bytes long.
 Data: <&#176;b&#192;&#191;            > B0 62 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000203BFC05910, 16 bytes long.
 Data: < b&#192;&#191;            > 88 62 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000203BFC05460, 16 bytes long.
 Data: <`b&#192;&#191;            > 60 62 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000203BFC06180, 16 bytes long.
 Data: <0I&#192;&#191;            > 30 49 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000203BFC04930, 40 bytes long.
 Data: < a&#192;&#191;    &#192;F&#141;&#193;    > 80 61 C0 BF 03 02 00 00 C0 46 8D C1 03 02 00 00 
{260} normal block at 0x00000203BFC05B90, 16 bytes long.
 Data: <@b&#192;&#191;            > 40 62 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000203BFC05690, 16 bytes long.
 Data: < b&#192;&#191;            > 18 62 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000203BFC00CE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000203BFC05AF0, 16 bytes long.
 Data: <&#240;a&#192;&#191;            > F0 61 C0 BF 03 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000203BFC061F0, 992 bytes long.
 Data: <&#240;Z&#192;&#191;    &#224; &#192;&#191;    > F0 5A C0 BF 03 02 00 00 E0 0C C0 BF 03 02 00 00 
{92} normal block at 0x00000203BFC00FE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000203BFBFDC90, 16 bytes long.
 Data: <&#160;&#227;&#190;&#191;            > A0 E3 BE BF 03 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000203BFBEE3A0, 40 bytes long.
 Data: < &#220;&#191;&#191;    &#224; &#192;&#191;    > 90 DC BF BF 03 02 00 00 E0 0F C0 BF 03 02 00 00 
{69} normal block at 0x00000203BFBFCFC0, 16 bytes long.
 Data: < &#234;&#155; &#246;           > 80 EA 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000203BFBFDA60, 16 bytes long.
 Data: <@&#233;&#155; &#246;           > 40 E9 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000203BFBFD100, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000203BFBFD290, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000203BFBFD060, 16 bytes long.
 Data: <P   &#246;           > 50 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000203BFBFDCE0, 16 bytes long.
 Data: <0   &#246;           > 30 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000203BFBFD510, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000203BFBFDC40, 16 bytes long.
 Data: <    &#246;           > 10 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000203BFBFDBF0, 16 bytes long.
 Data: <p   &#246;           > 70 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000203BFBFD240, 16 bytes long.
 Data: < &#192;&#150; &#246;           > 18 C0 96 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra