Task 38607521

Name hif2a_A39_A14_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND5763_0
Workunit 31560996
Created 14 Apr 2026, 11:17:48 UTC
Sent 14 Apr 2026, 11:17:50 UTC
Report deadline 19 Apr 2026, 11:17:50 UTC
Received 16 Apr 2026, 3:44:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575758
Run time 12 hours 32 min 8 sec
CPU time 10 hours 48 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,071.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 498.81 MB
Peak swap size 4.96 GB
Peak disk usage 3.21 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:38:43 (32332): wrapper (7.9.26016): starting
16:38:43 (32332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A14_0.pdb
QB_A39_A14_0.xml
QB_A39_A14.inpcrd
QB_A39_A14_input.yaml
QB_A39_A14.pdb
QB_A39_A14.prmtop
QB_A39_A14_sys.xml
run.bat
run.sh
16:38:48 (32332): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:38:48 (32332): 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\10\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\10\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
05:42:28 (32332): C:/Windows/system32/cmd.exe exited; CPU time 38915.437500
05:42:28 (32332): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 969277569 bytes.
Dumping objects ->
{3835453} normal block at 0x000001A1CF2B9490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x000001A1CF2B91F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835431} normal block at 0x000001A1CF2B9A40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835420} normal block at 0x000001A1CF2B9260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x000001A1CF2B9AB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835378} normal block at 0x000001A1D10162A0, 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) : {3835365} normal block at 0x000001A1CF28D9E0, 8 bytes long.
 Data: <  w&#207;&#161;   > 00 00 77 CF A1 01 00 00 
{3833975} normal block at 0x000001A1CF28E160, 8 bytes long.
 Data: < &#221;'&#207;&#161;   > 10 DD 27 CF A1 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001A1CF2813C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001A1CF281D80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001A1CF295EE0, 16 bytes long.
 Data: < m)&#207;&#161;           > 18 6D 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001A1CF295E40, 16 bytes long.
 Data: <&#240;l)&#207;&#161;           > F0 6C 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001A1CF290270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001A1CF295C10, 16 bytes long.
 Data: <&#200;l)&#207;&#161;           > C8 6C 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A1CF296700, 16 bytes long.
 Data: <&#160;l)&#207;&#161;           > A0 6C 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A1CF2964D0, 16 bytes long.
 Data: <xl)&#207;&#161;           > 78 6C 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A1CF295D50, 16 bytes long.
 Data: <Pl)&#207;&#161;           > 50 6C 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A1CF2915E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001A1CF295A30, 16 bytes long.
 Data: <8-(&#207;&#161;           > 38 2D 28 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A1CF290330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001A1CF296430, 16 bytes long.
 Data: < -(&#207;&#161;           > 10 2D 28 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A1CF295E90, 16 bytes long.
 Data: <&#232;,(&#207;&#161;           > E8 2C 28 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A1CF296890, 16 bytes long.
 Data: <&#192;,(&#207;&#161;           > C0 2C 28 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A1CF2967A0, 16 bytes long.
 Data: < ,(&#207;&#161;           > 98 2C 28 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A1CF295D00, 16 bytes long.
 Data: <p,(&#207;&#161;           > 70 2C 28 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A1CF296390, 16 bytes long.
 Data: <H,(&#207;&#161;           > 48 2C 28 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A1CF290210, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001A1CF2962F0, 16 bytes long.
 Data: < ,(&#207;&#161;           > 20 2C 28 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A1CF282C20, 320 bytes long.
 Data: <&#240;b)&#207;&#161;     )&#207;&#161;   > F0 62 29 CF A1 01 00 00 10 02 29 CF A1 01 00 00 
{283} normal block at 0x000001A1CF2966B0, 16 bytes long.
 Data: <0l)&#207;&#161;           > 30 6C 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A1CF2962A0, 16 bytes long.
 Data: < l)&#207;&#161;           > 08 6C 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A1CF2902D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001A1CF296250, 16 bytes long.
 Data: <&#224;k)&#207;&#161;           > E0 6B 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A1CF28FB50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001A1CF296750, 16 bytes long.
 Data: <(k)&#207;&#161;           > 28 6B 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A1CF295BC0, 16 bytes long.
 Data: < k)&#207;&#161;           > 00 6B 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A1CF2963E0, 16 bytes long.
 Data: <&#216;j)&#207;&#161;           > D8 6A 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A1CF295DA0, 16 bytes long.
 Data: <&#176;j)&#207;&#161;           > B0 6A 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A1CF296480, 16 bytes long.
 Data: < j)&#207;&#161;           > 88 6A 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A1CF295B70, 16 bytes long.
 Data: <`j)&#207;&#161;           > 60 6A 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A1CF295C60, 16 bytes long.
 Data: <&#192; )&#207;&#161;           > C0 16 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A1CF2916C0, 40 bytes long.
 Data: <`\)&#207;&#161;   &#160;b &#209;&#161;   > 60 5C 29 CF A1 01 00 00 A0 62 01 D1 A1 01 00 00 
{269} normal block at 0x000001A1CF296570, 16 bytes long.
 Data: <@j)&#207;&#161;           > 40 6A 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A1CF295DF0, 16 bytes long.
 Data: < j)&#207;&#161;           > 18 6A 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A1CF290630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001A1CF296340, 16 bytes long.
 Data: <&#240;i)&#207;&#161;           > F0 69 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A1CF2969F0, 992 bytes long.
 Data: <@c)&#207;&#161;   0 )&#207;&#161;   > 40 63 29 CF A1 01 00 00 30 06 29 CF A1 01 00 00 
{101} normal block at 0x000001A1CF28FEB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001A1CF28D7B0, 16 bytes long.
 Data: <&#160; )&#207;&#161;           > A0 17 29 CF A1 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001A1CF2917A0, 40 bytes long.
 Data: <&#176;&#215;(&#207;&#161;   &#176;&#254;(&#207;&#161;   > B0 D7 28 CF A1 01 00 00 B0 FE 28 CF A1 01 00 00 
{78} normal block at 0x000001A1CF28D850, 16 bytes long.
 Data: < &#234;c&#216;&#246;           > 80 EA 63 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001A1CF28E110, 16 bytes long.
 Data: <@&#233;c&#216;&#246;           > 40 E9 63 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001A1CF28DD50, 16 bytes long.
 Data: <&#248;W`&#216;&#246;           > F8 57 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001A1CF28E070, 16 bytes long.
 Data: <&#216;W`&#216;&#246;           > D8 57 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001A1CF28E020, 16 bytes long.
 Data: <P `&#216;&#246;           > 50 04 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A1CF28DC60, 16 bytes long.
 Data: <0 `&#216;&#246;           > 30 04 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A1CF28D940, 16 bytes long.
 Data: <&#224; `&#216;&#246;           > E0 02 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A1CF28DBC0, 16 bytes long.
 Data: <  `&#216;&#246;           > 10 04 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A1CF28D530, 16 bytes long.
 Data: <p `&#216;&#246;           > 70 04 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A1CF28D6C0, 16 bytes long.
 Data: < &#192;^&#216;&#246;           > 18 C0 5E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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