Task 38640651

Name p38_3_A31_A11_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND1021_0
Workunit 31587972
Created 1 May 2026, 18:44:27 UTC
Sent 1 May 2026, 18:44:32 UTC
Report deadline 6 May 2026, 18:44:32 UTC
Received 2 May 2026, 6:44:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 3 hours 42 min 39 sec
CPU time 3 hours 42 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.48 MB
Peak swap size 9.89 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:05:38 (5044): wrapper (7.9.26016): starting
05:05:38 (5044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A11_0.pdb
QB_A31_A11_0.xml
QB_A31_A11.inpcrd
QB_A31_A11_input.yaml
QB_A31_A11.pdb
QB_A31_A11.prmtop
QB_A31_A11_sys.xml
run.bat
run.sh
05:05:39 (5044): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:05:39 (5044): 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\1\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\1\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
08:44:12 (5044): C:/Windows/system32/cmd.exe exited; CPU time 13359.203125
08:44:12 (5044): 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: 206426193 bytes.
Dumping objects ->
{3835531} normal block at 0x0000014248B084D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000014248B07F90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x0000014248B07BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x0000014248B07AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x0000014246CC0580, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x0000014248B16360, 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) : {3835443} normal block at 0x0000014246CBD690, 8 bytes long.
 Data: <   GB   > 00 00 1F 47 42 01 00 00 
{3833967} normal block at 0x0000014246CBD0F0, 8 bytes long.
 Data: < R&#186;HB   > 00 52 BA 48 42 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000014246CB1110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000014246CB1FD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000014246CC58E0, 16 bytes long.
 Data: <hg&#204;FB           > 68 67 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000014246CC5890, 16 bytes long.
 Data: <@g&#204;FB           > 40 67 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000014246CC1A30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000014246CC5DE0, 16 bytes long.
 Data: < g&#204;FB           > 18 67 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000014246CC5A70, 16 bytes long.
 Data: <&#240;f&#204;FB           > F0 66 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014246CC5840, 16 bytes long.
 Data: <&#200;f&#204;FB           > C8 66 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014246CC57F0, 16 bytes long.
 Data: <&#160;f&#204;FB           > A0 66 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014246CC0270, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000014246CC5570, 16 bytes long.
 Data: <(&#255;&#202;FB           > 28 FF CA 46 42 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014246CC0D70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000014246CC61F0, 16 bytes long.
 Data: < &#255;&#202;FB           > 00 FF CA 46 42 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014246CC5520, 16 bytes long.
 Data: <&#216;&#254;&#202;FB           > D8 FE CA 46 42 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014246CC55C0, 16 bytes long.
 Data: <&#176;&#254;&#202;FB           > B0 FE CA 46 42 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014246CC5D40, 16 bytes long.
 Data: < &#254;&#202;FB           > 88 FE CA 46 42 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014246CC61A0, 16 bytes long.
 Data: <`&#254;&#202;FB           > 60 FE CA 46 42 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014246CC5F70, 16 bytes long.
 Data: <8&#254;&#202;FB           > 38 FE CA 46 42 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014246CC1010, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000014246CC5BB0, 16 bytes long.
 Data: < &#254;&#202;FB           > 10 FE CA 46 42 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014246CAFE10, 320 bytes long.
 Data: <&#176;[&#204;FB     &#204;FB   > B0 5B CC 46 42 01 00 00 10 10 CC 46 42 01 00 00 
{279} normal block at 0x0000014246CC5D90, 16 bytes long.
 Data: < f&#204;FB           > 80 66 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014246CC5CF0, 16 bytes long.
 Data: <Xf&#204;FB           > 58 66 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014246CC0FB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000014246CC5ED0, 16 bytes long.
 Data: <0f&#204;FB           > 30 66 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014246CC17F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000014246CC56B0, 16 bytes long.
 Data: <xe&#204;FB           > 78 65 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014246CC5B60, 16 bytes long.
 Data: <Pe&#204;FB           > 50 65 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014246CC57A0, 16 bytes long.
 Data: <(e&#204;FB           > 28 65 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014246CC6330, 16 bytes long.
 Data: < e&#204;FB           > 00 65 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014246CC5CA0, 16 bytes long.
 Data: <&#216;d&#204;FB           > D8 64 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014246CC6380, 16 bytes long.
 Data: <&#176;d&#204;FB           > B0 64 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014246CC5750, 16 bytes long.
 Data: <0 &#204;FB           > 30 04 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014246CC0430, 40 bytes long.
 Data: <PW&#204;FB   `c&#177;HB   > 50 57 CC 46 42 01 00 00 60 63 B1 48 42 01 00 00 
{265} normal block at 0x0000014246CC6100, 16 bytes long.
 Data: < d&#204;FB           > 90 64 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014246CC5660, 16 bytes long.
 Data: <hd&#204;FB           > 68 64 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014246CC16D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000014246CC6010, 16 bytes long.
 Data: <@d&#204;FB           > 40 64 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014246CC6440, 992 bytes long.
 Data: < `&#204;FB   &#208; &#204;FB   > 10 60 CC 46 42 01 00 00 D0 16 CC 46 42 01 00 00 
{97} normal block at 0x0000014246CC14F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000014246CBD190, 16 bytes long.
 Data: <&#240; &#204;FB           > F0 05 CC 46 42 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000014246CC05F0, 40 bytes long.
 Data: < &#209;&#203;FB   &#240; &#204;FB   > 90 D1 CB 46 42 01 00 00 F0 14 CC 46 42 01 00 00 
{74} normal block at 0x0000014246CBE040, 16 bytes long.
 Data: < &#234;&#166;&#242;&#246;           > 80 EA A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000014246CBDFF0, 16 bytes long.
 Data: <@&#233;&#166;&#242;&#246;           > 40 E9 A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000014246CBDFA0, 16 bytes long.
 Data: <&#248;W&#163;&#242;&#246;           > F8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000014246CBD500, 16 bytes long.
 Data: <&#216;W&#163;&#242;&#246;           > D8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000014246CBDEB0, 16 bytes long.
 Data: <P &#163;&#242;&#246;           > 50 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014246CBD2D0, 16 bytes long.
 Data: <0 &#163;&#242;&#246;           > 30 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014246CBDD70, 16 bytes long.
 Data: <&#224; &#163;&#242;&#246;           > E0 02 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014246CBD960, 16 bytes long.
 Data: <  &#163;&#242;&#246;           > 10 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014246CBD730, 16 bytes long.
 Data: <p &#163;&#242;&#246;           > 70 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014246CBDE60, 16 bytes long.
 Data: < &#192;&#161;&#242;&#246;           > 18 C0 A1 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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