Task 38618470

Name HIF2A_2_A41_A31_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND7085_0
Workunit 31569958
Created 18 Apr 2026, 12:57:10 UTC
Sent 18 Apr 2026, 12:57:14 UTC
Report deadline 23 Apr 2026, 12:57:14 UTC
Received 18 Apr 2026, 17:24:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 2 hours 4 min 50 sec
CPU time 1 hours 47 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 507.61 MB
Peak swap size 18.82 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:19:50 (20476): wrapper (7.9.26016): starting
17:19:50 (20476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A31_0.pdb
QB_A41_A31_0.xml
QB_A41_A31.inpcrd
QB_A41_A31_input.yaml
QB_A41_A31.pdb
QB_A41_A31.prmtop
QB_A41_A31_sys.xml
run.bat
run.sh
17:19:51 (20476): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:19:51 (20476): 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
19:23:56 (20476): C:/Windows/system32/cmd.exe exited; CPU time 6455.593750
19:23:56 (20476): 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: 118870369 bytes.
Dumping objects ->
{3835250} normal block at 0x0000012B9ECECA80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000012B9ECED8F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000012B9ECECCB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x0000012B9ECECB60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000012B9ECC2FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000012BA0B29590, 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) : {3835162} normal block at 0x0000012B9ECC0440, 8 bytes long.
 Data: <  &#200;&#158;+   > 00 00 C8 9E 2B 01 00 00 
{3833959} normal block at 0x0000012B9ECC03A0, 8 bytes long.
 Data: < &#213;&#217;&#158;+   > 10 D5 D9 9E 2B 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000012B9ECB3360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000012B9ECB4740, 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 0x0000012B9ECC8450, 16 bytes long.
 Data: <&#248;7&#204;&#158;+           > F8 37 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012B9ECC8400, 16 bytes long.
 Data: <&#208;7&#204;&#158;+           > D0 37 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012B9ECC44B0, 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 0x0000012B9ECC8680, 16 bytes long.
 Data: <&#168;7&#204;&#158;+           > A8 37 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012B9ECC8590, 16 bytes long.
 Data: < 7&#204;&#158;+           > 80 37 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012B9ECC8310, 16 bytes long.
 Data: <X7&#204;&#158;+           > 58 37 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012B9ECC84A0, 16 bytes long.
 Data: <07&#204;&#158;+           > 30 37 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012B9ECC3330, 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 0x0000012B9ECC8C70, 16 bytes long.
 Data: <( &#203;&#158;+           > 28 1D CB 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012B9ECC40F0, 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 0x0000012B9ECC8C20, 16 bytes long.
 Data: <  &#203;&#158;+           > 00 1D CB 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012B9ECC8BD0, 16 bytes long.
 Data: <&#216; &#203;&#158;+           > D8 1C CB 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012B9ECC8950, 16 bytes long.
 Data: <&#176; &#203;&#158;+           > B0 1C CB 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012B9ECC88B0, 16 bytes long.
 Data: <  &#203;&#158;+           > 88 1C CB 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012B9ECC8B30, 16 bytes long.
 Data: <` &#203;&#158;+           > 60 1C CB 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012B9ECC8E00, 16 bytes long.
 Data: <8 &#203;&#158;+           > 38 1C CB 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012B9ECC3CD0, 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 0x0000012B9ECC8DB0, 16 bytes long.
 Data: <  &#203;&#158;+           > 10 1C CB 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012B9ECB1C10, 320 bytes long.
 Data: <&#176; &#204;&#158;+   &#208;<&#204;&#158;+   > B0 8D CC 9E 2B 01 00 00 D0 3C CC 9E 2B 01 00 00 
{275} normal block at 0x0000012B9ECC8540, 16 bytes long.
 Data: < 7&#204;&#158;+           > 10 37 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012B9ECC8D10, 16 bytes long.
 Data: <&#232;6&#204;&#158;+           > E8 36 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012B9ECC3F10, 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 0x0000012B9ECC8860, 16 bytes long.
 Data: <&#192;6&#204;&#158;+           > C0 36 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012B9ECC3D30, 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 0x0000012B9ECC83B0, 16 bytes long.
 Data: < 6&#204;&#158;+           > 08 36 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012B9ECC8900, 16 bytes long.
 Data: <&#224;5&#204;&#158;+           > E0 35 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012B9ECC82C0, 16 bytes long.
 Data: <&#184;5&#204;&#158;+           > B8 35 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012B9ECC8CC0, 16 bytes long.
 Data: < 5&#204;&#158;+           > 90 35 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012B9ECC89A0, 16 bytes long.
 Data: <h5&#204;&#158;+           > 68 35 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012B9ECC8AE0, 16 bytes long.
 Data: <@5&#204;&#158;+           > 40 35 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012B9ECC80E0, 16 bytes long.
 Data: <@/&#204;&#158;+           > 40 2F CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012B9ECC2F40, 40 bytes long.
 Data: <&#224; &#204;&#158;+    &#149;&#178;&#160;+   > E0 80 CC 9E 2B 01 00 00 90 95 B2 A0 2B 01 00 00 
{261} normal block at 0x0000012B9ECC8A90, 16 bytes long.
 Data: < 5&#204;&#158;+           > 20 35 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012B9ECC8810, 16 bytes long.
 Data: <&#248;4&#204;&#158;+           > F8 34 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012B9ECC3A30, 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 0x0000012B9ECC8360, 16 bytes long.
 Data: <&#208;4&#204;&#158;+           > D0 34 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000012B9ECC34D0, 992 bytes long.
 Data: <`&#131;&#204;&#158;+   0:&#204;&#158;+   > 60 83 CC 9E 2B 01 00 00 30 3A CC 9E 2B 01 00 00 
{93} normal block at 0x0000012B9ECC47B0, 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 0x0000012B9ECBFEF0, 16 bytes long.
 Data: <p1&#204;&#158;+           > 70 31 CC 9E 2B 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000012B9ECC3170, 40 bytes long.
 Data: <&#240;&#254;&#203;&#158;+   &#176;G&#204;&#158;+   > F0 FE CB 9E 2B 01 00 00 B0 47 CC 9E 2B 01 00 00 
{70} normal block at 0x0000012B9ECC0990, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012B9ECBFC20, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012B9ECBFB80, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012B9ECC05D0, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012B9ECBFB30, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012B9ECBFD10, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012B9ECC0350, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012B9ECC0A80, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012B9ECC04E0, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012B9ECC01C0, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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