Task 38612933

Name hif2a_A28_A11_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND5757_0
Workunit 31565489
Created 16 Apr 2026, 13:43:09 UTC
Sent 16 Apr 2026, 13:43:13 UTC
Report deadline 21 Apr 2026, 13:43:13 UTC
Received 17 Apr 2026, 0:59:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 2 hours 19 min 28 sec
CPU time 2 hours 19 min 28 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 494.41 MB
Peak swap size 9.53 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:41:49 (25132): wrapper (7.9.26016): starting
00:41:49 (25132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A11_0.pdb
QB_A28_A11_0.xml
QB_A28_A11.inpcrd
QB_A28_A11_input.yaml
QB_A28_A11.pdb
QB_A28_A11.prmtop
QB_A28_A11_sys.xml
run.bat
run.sh
00:41:50 (25132): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:41:50 (25132): 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\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 'C:\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
02:58:33 (25132): C:/Windows/system32/cmd.exe exited; CPU time 8368.625000
02:58:33 (25132): 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: 125458109 bytes.
Dumping objects ->
{3835531} normal block at 0x00000293175FD090, 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 0x00000293175FCC30, 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 0x00000293175FCBC0, 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 0x00000293175FC7D0, 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 0x00000293157906B0, 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 0x00000293176454B0, 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 0x000002931578D1F0, 8 bytes long.
 Data: <  &#200; &#147;   > 00 00 C8 15 93 02 00 00 
{3833967} normal block at 0x000002931578DF10, 8 bytes long.
 Data: <&#208;Vj &#147;   > D0 56 6A 17 93 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000029315780F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000029315782670, 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 0x0000029315795A20, 16 bytes long.
 Data: <&#184;gy &#147;           > B8 67 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029315795660, 16 bytes long.
 Data: < gy &#147;           > 90 67 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029315790E60, 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 0x0000029315796060, 16 bytes long.
 Data: <hgy &#147;           > 68 67 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000293157955C0, 16 bytes long.
 Data: <@gy &#147;           > 40 67 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029315796290, 16 bytes long.
 Data: < gy &#147;           > 18 67 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000293157961A0, 16 bytes long.
 Data: <&#240;fy &#147;           > F0 66 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000293157901E0, 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 0x0000029315796150, 16 bytes long.
 Data: < &#238;w &#147;           > 88 EE 77 15 93 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029315791880, 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 0x0000029315795D90, 16 bytes long.
 Data: <`&#238;w &#147;           > 60 EE 77 15 93 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000293157959D0, 16 bytes long.
 Data: <8&#238;w &#147;           > 38 EE 77 15 93 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029315796010, 16 bytes long.
 Data: < &#238;w &#147;           > 10 EE 77 15 93 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029315795FC0, 16 bytes long.
 Data: <&#232;&#237;w &#147;           > E8 ED 77 15 93 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029315795CF0, 16 bytes long.
 Data: <&#192;&#237;w &#147;           > C0 ED 77 15 93 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029315796330, 16 bytes long.
 Data: < &#237;w &#147;           > 98 ED 77 15 93 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029315791760, 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 0x0000029315795C50, 16 bytes long.
 Data: <p&#237;w &#147;           > 70 ED 77 15 93 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002931577ED70, 320 bytes long.
 Data: <P\y &#147;   ` y &#147;   > 50 5C 79 15 93 02 00 00 60 17 79 15 93 02 00 00 
{279} normal block at 0x0000029315795F70, 16 bytes long.
 Data: <&#208;fy &#147;           > D0 66 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029315795570, 16 bytes long.
 Data: <&#168;fy &#147;           > A8 66 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029315791700, 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 0x0000029315795DE0, 16 bytes long.
 Data: < fy &#147;           > 80 66 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000293157916A0, 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 0x00000293157958E0, 16 bytes long.
 Data: <&#200;ey &#147;           > C8 65 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029315795930, 16 bytes long.
 Data: <&#160;ey &#147;           > A0 65 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029315795D40, 16 bytes long.
 Data: <xey &#147;           > 78 65 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029315795BB0, 16 bytes long.
 Data: <Pey &#147;           > 50 65 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029315796100, 16 bytes long.
 Data: <(ey &#147;           > 28 65 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029315795E30, 16 bytes long.
 Data: < ey &#147;           > 00 65 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029315795890, 16 bytes long.
 Data: <P y &#147;           > 50 02 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029315790250, 40 bytes long.
 Data: < Xy &#147;   &#176;Td &#147;   > 90 58 79 15 93 02 00 00 B0 54 64 17 93 02 00 00 
{265} normal block at 0x0000029315796240, 16 bytes long.
 Data: <&#224;dy &#147;           > E0 64 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029315795610, 16 bytes long.
 Data: <&#184;dy &#147;           > B8 64 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029315790BC0, 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 0x00000293157960B0, 16 bytes long.
 Data: < dy &#147;           > 90 64 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029315796490, 992 bytes long.
 Data: <&#176;`y &#147;   &#192; y &#147;   > B0 60 79 15 93 02 00 00 C0 0B 79 15 93 02 00 00 
{97} normal block at 0x0000029315790B00, 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 0x000002931578DE70, 16 bytes long.
 Data: <  y &#147;           > 20 07 79 15 93 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000029315790720, 40 bytes long.
 Data: <p&#222;x &#147;     y &#147;   > 70 DE 78 15 93 02 00 00 00 0B 79 15 93 02 00 00 
{74} normal block at 0x000002931578DA10, 16 bytes long.
 Data: < &#234;6 &#246;           > 80 EA 36 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002931578DDD0, 16 bytes long.
 Data: <@&#233;6 &#246;           > 40 E9 36 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002931578DE20, 16 bytes long.
 Data: <&#248;W3 &#246;           > F8 57 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002931578D0B0, 16 bytes long.
 Data: <&#216;W3 &#246;           > D8 57 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002931578D380, 16 bytes long.
 Data: <P 3 &#246;           > 50 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002931578DD30, 16 bytes long.
 Data: <0 3 &#246;           > 30 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002931578DCE0, 16 bytes long.
 Data: <&#224; 3 &#246;           > E0 02 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002931578DB00, 16 bytes long.
 Data: <  3 &#246;           > 10 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002931578DD80, 16 bytes long.
 Data: <p 3 &#246;           > 70 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002931578DEC0, 16 bytes long.
 Data: < &#192;1 &#246;           > 18 C0 31 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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