Task 38621811

Name p38_2_A30_A33_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND2612_0
Workunit 31572657
Created 20 Apr 2026, 11:33:35 UTC
Sent 20 Apr 2026, 11:33:39 UTC
Report deadline 25 Apr 2026, 11:33:39 UTC
Received 20 Apr 2026, 15:47:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640525
Run time 3 hours 54 min 3 sec
CPU time 3 hours 54 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,684.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.66 MB
Peak swap size 9.88 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:43:51 (36400): wrapper (7.9.26016): starting
07:43:51 (36400): 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
07:43:52 (36400): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:43:52 (36400): 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\9\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\9\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
11:38:48 (36400): C:/Windows/system32/cmd.exe exited; CPU time 14043.328125
11:38:48 (36400): 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: 239246241 bytes.
Dumping objects ->
{3835195} normal block at 0x000001D69650C760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001D69650D330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000001D69650D4F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x000001D6948C07F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x000001D6948C0780, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x000001D696554AC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835107} normal block at 0x000001D6948BDC40, 8 bytes long.
 Data: <  &#202;&#148;&#214;   > 00 00 CA 94 D6 01 00 00 
{3833957} normal block at 0x000001D6948BD5B0, 8 bytes long.
 Data: < P[&#150;&#214;   > 10 50 5B 96 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D6948B0D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D6948B1F80, 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 0x000001D6948C5AC0, 16 bytes long.
 Data: <&#232;i&#140;&#148;&#214;           > E8 69 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D6948C6560, 16 bytes long.
 Data: <&#192;i&#140;&#148;&#214;           > C0 69 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D6948C1190, 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 0x000001D6948C5700, 16 bytes long.
 Data: < i&#140;&#148;&#214;           > 98 69 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D6948C5C50, 16 bytes long.
 Data: <pi&#140;&#148;&#214;           > 70 69 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D6948C6510, 16 bytes long.
 Data: <Hi&#140;&#148;&#214;           > 48 69 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D6948C5BB0, 16 bytes long.
 Data: < i&#140;&#148;&#214;           > 20 69 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D6948C08D0, 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 0x000001D6948C58E0, 16 bytes long.
 Data: <&#184;&#243;&#138;&#148;&#214;           > B8 F3 8A 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D6948C0C50, 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 0x000001D6948C65B0, 16 bytes long.
 Data: < &#243;&#138;&#148;&#214;           > 90 F3 8A 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D6948C6380, 16 bytes long.
 Data: <h&#243;&#138;&#148;&#214;           > 68 F3 8A 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D6948C6650, 16 bytes long.
 Data: <@&#243;&#138;&#148;&#214;           > 40 F3 8A 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D6948C5890, 16 bytes long.
 Data: < &#243;&#138;&#148;&#214;           > 18 F3 8A 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D6948C5D40, 16 bytes long.
 Data: <&#240;&#242;&#138;&#148;&#214;           > F0 F2 8A 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D6948C62E0, 16 bytes long.
 Data: <&#200;&#242;&#138;&#148;&#214;           > C8 F2 8A 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D6948C1550, 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 0x000001D6948C6290, 16 bytes long.
 Data: <&#160;&#242;&#138;&#148;&#214;           > A0 F2 8A 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D6948AF2A0, 320 bytes long.
 Data: < b&#140;&#148;&#214;   P &#140;&#148;&#214;   > 90 62 8C 94 D6 01 00 00 50 15 8C 94 D6 01 00 00 
{274} normal block at 0x000001D6948C59D0, 16 bytes long.
 Data: < i&#140;&#148;&#214;           > 00 69 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D6948C5C00, 16 bytes long.
 Data: <&#216;h&#140;&#148;&#214;           > D8 68 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D6948C12B0, 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 0x000001D6948C5A70, 16 bytes long.
 Data: <&#176;h&#140;&#148;&#214;           > B0 68 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D6948C1AF0, 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 0x000001D6948C61A0, 16 bytes long.
 Data: <&#248;g&#140;&#148;&#214;           > F8 67 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D6948C5B60, 16 bytes long.
 Data: <&#208;g&#140;&#148;&#214;           > D0 67 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D6948C5980, 16 bytes long.
 Data: <&#168;g&#140;&#148;&#214;           > A8 67 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D6948C6420, 16 bytes long.
 Data: < g&#140;&#148;&#214;           > 80 67 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D6948C6150, 16 bytes long.
 Data: <Xg&#140;&#148;&#214;           > 58 67 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D6948C6470, 16 bytes long.
 Data: <0g&#140;&#148;&#214;           > 30 67 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D6948C5930, 16 bytes long.
 Data: <  &#140;&#148;&#214;           > 00 0B 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D6948C0B00, 40 bytes long.
 Data: <0Y&#140;&#148;&#214;   &#192;JU&#150;&#214;   > 30 59 8C 94 D6 01 00 00 C0 4A 55 96 D6 01 00 00 
{260} normal block at 0x000001D6948C5ED0, 16 bytes long.
 Data: < g&#140;&#148;&#214;           > 10 67 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D6948C5E80, 16 bytes long.
 Data: <&#232;f&#140;&#148;&#214;           > E8 66 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D6948C1130, 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 0x000001D6948C6600, 16 bytes long.
 Data: <&#192;f&#140;&#148;&#214;           > C0 66 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D6948C66C0, 992 bytes long.
 Data: < f&#140;&#148;&#214;   0 &#140;&#148;&#214;   > 00 66 8C 94 D6 01 00 00 30 11 8C 94 D6 01 00 00 
{92} normal block at 0x000001D6948C1430, 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 0x000001D6948BD7E0, 16 bytes long.
 Data: <P &#140;&#148;&#214;           > 50 05 8C 94 D6 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D6948C0550, 40 bytes long.
 Data: <&#224;&#215;&#139;&#148;&#214;   0 &#140;&#148;&#214;   > E0 D7 8B 94 D6 01 00 00 30 14 8C 94 D6 01 00 00 
{69} normal block at 0x000001D6948BD1A0, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 19 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D6948BD470, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 19 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D6948BDBF0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 16 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D6948BD650, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 16 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D6948BD510, 16 bytes long.
 Data: <P   &#247;           > 50 04 16 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D6948BD240, 16 bytes long.
 Data: <0   &#247;           > 30 04 16 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D6948BD970, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 16 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D6948BD1F0, 16 bytes long.
 Data: <    &#247;           > 10 04 16 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D6948BE050, 16 bytes long.
 Data: <p   &#247;           > 70 04 16 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D6948BE000, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 14 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra