Task 38617556

Name hif2a_2_A37_A07_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND2153_0
Workunit 31569198
Created 18 Apr 2026, 5:20:38 UTC
Sent 18 Apr 2026, 5:20:43 UTC
Report deadline 23 Apr 2026, 5:20:43 UTC
Received 19 Apr 2026, 0:52:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 3 hours 9 min 4 sec
CPU time 3 hours 4 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,721.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 420.82 MB
Peak swap size 3.38 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:43:54 (13564): wrapper (7.9.26016): starting
23:43:54 (13564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A07_0.pdb
QB_A37_A07_0.xml
QB_A37_A07.inpcrd
QB_A37_A07_input.yaml
QB_A37_A07.pdb
QB_A37_A07.prmtop
QB_A37_A07_sys.xml
run.bat
run.sh
23:43:55 (13564): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:43:55 (13564): 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\2\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\2\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
02:52:06 (13564): C:/Windows/system32/cmd.exe exited; CPU time 11055.515625
02:52:06 (13564): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 156217249 bytes.
Dumping objects ->
{3835298} normal block at 0x00000279CC2C5290, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x00000279CC2C5220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x00000279CC2C5920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x00000279CC2C58B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x00000279CC2C56F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x00000279CDF350F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000279CDF94420, 235 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) : {3835209} normal block at 0x00000279CC2BD850, 8 bytes long.
 Data: <  h&#204;y   > 00 00 68 CC 79 02 00 00 
{3834587} normal block at 0x00000279CC2C50A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000279CC2BD670, 8 bytes long.
 Data: < &#219;*&#204;y   > 20 DB 2A CC 79 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000279CC2B1190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000279CC2B2900, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000279CC2C6240, 16 bytes long.
 Data: < q,&#204;y           > 18 71 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000279CC2C5E30, 16 bytes long.
 Data: <&#240;p,&#204;y           > F0 70 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000279CC2C0530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000279CC2C6790, 16 bytes long.
 Data: <&#200;p,&#204;y           > C8 70 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000279CC2C6470, 16 bytes long.
 Data: <&#160;p,&#204;y           > A0 70 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000279CC2C6D30, 16 bytes long.
 Data: <xp,&#204;y           > 78 70 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000279CC2C6BF0, 16 bytes long.
 Data: <Pp,&#204;y           > 50 70 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000279CC2C5760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000279CC2C6150, 16 bytes long.
 Data: <x-+&#204;y           > 78 2D 2B CC 79 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000279CC2C01D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000279CC2C6D80, 16 bytes long.
 Data: <P-+&#204;y           > 50 2D 2B CC 79 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000279CC2C64C0, 16 bytes long.
 Data: <(-+&#204;y           > 28 2D 2B CC 79 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000279CC2C6B50, 16 bytes long.
 Data: < -+&#204;y           > 00 2D 2B CC 79 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000279CC2C6AB0, 16 bytes long.
 Data: <&#216;,+&#204;y           > D8 2C 2B CC 79 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000279CC2C65B0, 16 bytes long.
 Data: <&#176;,+&#204;y           > B0 2C 2B CC 79 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000279CC2C6290, 16 bytes long.
 Data: < ,+&#204;y           > 88 2C 2B CC 79 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000279CC2BFCF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000279CC2C6B00, 16 bytes long.
 Data: <`,+&#204;y           > 60 2C 2B CC 79 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000279CC2B2C60, 320 bytes long.
 Data: < k,&#204;y   &#240;&#252;+&#204;y   > 00 6B 2C CC 79 02 00 00 F0 FC 2B CC 79 02 00 00 
{275} normal block at 0x00000279CC2C6BA0, 16 bytes long.
 Data: <0p,&#204;y           > 30 70 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000279CC2C6A60, 16 bytes long.
 Data: < p,&#204;y           > 08 70 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000279CC2C04D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000279CC2C6510, 16 bytes long.
 Data: <&#224;o,&#204;y           > E0 6F 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000279CC2BFC90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000279CC2C6380, 16 bytes long.
 Data: <(o,&#204;y           > 28 6F 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000279CC2C6830, 16 bytes long.
 Data: < o,&#204;y           > 00 6F 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000279CC2C6880, 16 bytes long.
 Data: <&#216;n,&#204;y           > D8 6E 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000279CC2C6A10, 16 bytes long.
 Data: <&#176;n,&#204;y           > B0 6E 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000279CC2C61F0, 16 bytes long.
 Data: < n,&#204;y           > 88 6E 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000279CC2C66A0, 16 bytes long.
 Data: <`n,&#204;y           > 60 6E 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000279CC2C6560, 16 bytes long.
 Data: <&#160;U,&#204;y           > A0 55 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000279CC2C55A0, 40 bytes long.
 Data: <`e,&#204;y   &#240;P&#243;&#205;y   > 60 65 2C CC 79 02 00 00 F0 50 F3 CD 79 02 00 00 
{261} normal block at 0x00000279CC2C6740, 16 bytes long.
 Data: <@n,&#204;y           > 40 6E 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000279CC2C6010, 16 bytes long.
 Data: < n,&#204;y           > 18 6E 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000279CC2C0470, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000279CC2C5ED0, 16 bytes long.
 Data: <&#240;m,&#204;y           > F0 6D 2C CC 79 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000279CC2C6DF0, 992 bytes long.
 Data: <&#208;^,&#204;y   p ,&#204;y   > D0 5E 2C CC 79 02 00 00 70 04 2C CC 79 02 00 00 
{93} normal block at 0x00000279CC2C0710, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000279CC2BDCB0, 16 bytes long.
 Data: <@&#231;*&#204;y           > 40 E7 2A CC 79 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000279CC2AE740, 40 bytes long.
 Data: <&#176;&#220;+&#204;y     ,&#204;y   > B0 DC 2B CC 79 02 00 00 10 07 2C CC 79 02 00 00 
{70} normal block at 0x00000279CC2BDC60, 16 bytes long.
 Data: < &#234;&#169;&#183;&#247;           > 80 EA A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000279CC2BD8A0, 16 bytes long.
 Data: <@&#233;&#169;&#183;&#247;           > 40 E9 A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000279CC2BE4D0, 16 bytes long.
 Data: <&#248;W&#166;&#183;&#247;           > F8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000279CC2BDF30, 16 bytes long.
 Data: <&#216;W&#166;&#183;&#247;           > D8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000279CC2BD620, 16 bytes long.
 Data: <P &#166;&#183;&#247;           > 50 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000279CC2BE430, 16 bytes long.
 Data: <0 &#166;&#183;&#247;           > 30 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000279CC2BDE40, 16 bytes long.
 Data: <&#224; &#166;&#183;&#247;           > E0 02 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000279CC2BE2A0, 16 bytes long.
 Data: <  &#166;&#183;&#247;           > 10 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000279CC2BDA80, 16 bytes long.
 Data: <p &#166;&#183;&#247;           > 70 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000279CC2BDE90, 16 bytes long.
 Data: < &#192;&#164;&#183;&#247;           > 18 C0 A4 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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