Task 38618624

Name hif2a_2_A30_A21_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND6446_0
Workunit 31570084
Created 18 Apr 2026, 14:19:35 UTC
Sent 18 Apr 2026, 14:19:48 UTC
Report deadline 23 Apr 2026, 14:19:48 UTC
Received 19 Apr 2026, 6:05:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648946
Run time 2 hours 14 min 32 sec
CPU time 2 hours 11 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,877.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 446.48 MB
Peak swap size 5.05 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:39:39 (30648): wrapper (7.9.26016): starting
21:39:39 (30648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A21_0.pdb
QB_A30_A21_0.xml
QB_A30_A21.inpcrd
QB_A30_A21_input.yaml
QB_A30_A21.pdb
QB_A30_A21.prmtop
QB_A30_A21_sys.xml
run.bat
run.sh
21:39:40 (30648): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:39:40 (30648): 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
23:53:32 (30648): C:/Windows/system32/cmd.exe exited; CPU time 7894.921875
23:53:32 (30648): 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: 144411563 bytes.
Dumping objects ->
{3835315} normal block at 0x00000294959A9C20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x0000029493D17210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x0000029493D17280, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835282} normal block at 0x0000029493D171A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x0000029493D17130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835240} normal block at 0x00000294959BD530, 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) : {3835227} normal block at 0x0000029493D10100, 8 bytes long.
 Data: <  s&#149;&#148;   > 00 00 73 95 94 02 00 00 
{3833963} normal block at 0x0000029493D0F520, 8 bytes long.
 Data: < W&#161;&#149;&#148;   > 80 57 A1 95 94 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000029493D034E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029493D04300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000029493D17D60, 16 bytes long.
 Data: < &#137;&#209;&#147;&#148;           > 18 89 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029493D17770, 16 bytes long.
 Data: <&#240; &#209;&#147;&#148;           > F0 88 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029493D132A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000029493D182B0, 16 bytes long.
 Data: <&#200; &#209;&#147;&#148;           > C8 88 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029493D179F0, 16 bytes long.
 Data: <&#160; &#209;&#147;&#148;           > A0 88 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029493D17BD0, 16 bytes long.
 Data: <x &#209;&#147;&#148;           > 78 88 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029493D18490, 16 bytes long.
 Data: <P &#209;&#147;&#148;           > 50 88 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029493D16E20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000029493D177C0, 16 bytes long.
 Data: <&#232;%&#208;&#147;&#148;           > E8 25 D0 93 94 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029493D139C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000029493D17B30, 16 bytes long.
 Data: <&#192;%&#208;&#147;&#148;           > C0 25 D0 93 94 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029493D17A40, 16 bytes long.
 Data: < %&#208;&#147;&#148;           > 98 25 D0 93 94 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029493D176D0, 16 bytes long.
 Data: <p%&#208;&#147;&#148;           > 70 25 D0 93 94 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029493D17C70, 16 bytes long.
 Data: <H%&#208;&#147;&#148;           > 48 25 D0 93 94 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029493D17CC0, 16 bytes long.
 Data: < %&#208;&#147;&#148;           > 20 25 D0 93 94 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029493D17D10, 16 bytes long.
 Data: <&#248;$&#208;&#147;&#148;           > F8 24 D0 93 94 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029493D13B40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000029493D17AE0, 16 bytes long.
 Data: <&#208;$&#208;&#147;&#148;           > D0 24 D0 93 94 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029493D024D0, 320 bytes long.
 Data: <&#224;z&#209;&#147;&#148;   @;&#209;&#147;&#148;   > E0 7A D1 93 94 02 00 00 40 3B D1 93 94 02 00 00 
{277} normal block at 0x0000029493D17900, 16 bytes long.
 Data: <0 &#209;&#147;&#148;           > 30 88 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029493D180D0, 16 bytes long.
 Data: <  &#209;&#147;&#148;           > 08 88 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029493D13960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000029493D17680, 16 bytes long.
 Data: <&#224;&#135;&#209;&#147;&#148;           > E0 87 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029493D12E80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000029493D18260, 16 bytes long.
 Data: <(&#135;&#209;&#147;&#148;           > 28 87 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029493D184E0, 16 bytes long.
 Data: < &#135;&#209;&#147;&#148;           > 00 87 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029493D17A90, 16 bytes long.
 Data: <&#216;&#134;&#209;&#147;&#148;           > D8 86 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029493D18530, 16 bytes long.
 Data: <&#176;&#134;&#209;&#147;&#148;           > B0 86 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029493D179A0, 16 bytes long.
 Data: < &#134;&#209;&#147;&#148;           > 88 86 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029493D17950, 16 bytes long.
 Data: <`&#134;&#209;&#147;&#148;           > 60 86 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029493D17E50, 16 bytes long.
 Data: <&#240;r&#209;&#147;&#148;           > F0 72 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029493D172F0, 40 bytes long.
 Data: <P~&#209;&#147;&#148;   0&#213;&#155;&#149;&#148;   > 50 7E D1 93 94 02 00 00 30 D5 9B 95 94 02 00 00 
{263} normal block at 0x0000029493D18170, 16 bytes long.
 Data: <@&#134;&#209;&#147;&#148;           > 40 86 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029493D18030, 16 bytes long.
 Data: < &#134;&#209;&#147;&#148;           > 18 86 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029493D135A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000029493D17C20, 16 bytes long.
 Data: <&#240;&#133;&#209;&#147;&#148;           > F0 85 D1 93 94 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029493D185F0, 992 bytes long.
 Data: < |&#209;&#147;&#148;   &#160;5&#209;&#147;&#148;   > 20 7C D1 93 94 02 00 00 A0 35 D1 93 94 02 00 00 
{95} normal block at 0x0000029493D13C00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000029493D10060, 16 bytes long.
 Data: <P&#200;&#207;&#147;&#148;           > 50 C8 CF 93 94 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000029493CFC850, 40 bytes long.
 Data: <` &#209;&#147;&#148;    <&#209;&#147;&#148;   > 60 00 D1 93 94 02 00 00 00 3C D1 93 94 02 00 00 
{72} normal block at 0x0000029493D0F9D0, 16 bytes long.
 Data: < &#234;2 &#246;           > 80 EA 32 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029493D0F4D0, 16 bytes long.
 Data: <@&#233;2 &#246;           > 40 E9 32 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029493D0F750, 16 bytes long.
 Data: <&#248;W/ &#246;           > F8 57 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029493D0FFC0, 16 bytes long.
 Data: <&#216;W/ &#246;           > D8 57 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029493D0F700, 16 bytes long.
 Data: <P / &#246;           > 50 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029493D0F840, 16 bytes long.
 Data: <0 / &#246;           > 30 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029493D0F390, 16 bytes long.
 Data: <&#224; / &#246;           > E0 02 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029493D0F2F0, 16 bytes long.
 Data: <  / &#246;           > 10 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029493D0F480, 16 bytes long.
 Data: <p / &#246;           > 70 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029493D0FD90, 16 bytes long.
 Data: < &#192;- &#246;           > 18 C0 2D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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