Task 38606914

Name hif2a_A39_A05_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND3596_0
Workunit 31560656
Created 14 Apr 2026, 8:19:45 UTC
Sent 14 Apr 2026, 8:22:50 UTC
Report deadline 19 Apr 2026, 8:22:50 UTC
Received 14 Apr 2026, 11:22:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651568
Run time 2 hours 57 min 57 sec
CPU time 2 hours 51 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,237.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.95 MB
Peak swap size 6.52 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:23:58 (39980): wrapper (7.9.26016): starting
03:23:58 (39980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A05_0.pdb
QB_A39_A05_0.xml
QB_A39_A05.inpcrd
QB_A39_A05_input.yaml
QB_A39_A05.pdb
QB_A39_A05.prmtop
QB_A39_A05_sys.xml
run.bat
run.sh
03:23:59 (39980): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:23:59 (39980): 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 'E:\BIONIC_DATA\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 'E:\BIONIC_DATA\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
06:21:58 (39980): C:/Windows/system32/cmd.exe exited; CPU time 10319.625000
06:21:58 (39980): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 211935897 bytes.
Dumping objects ->
{3835238} normal block at 0x000002A625DDCFC0, 48 bytes long.
 Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{3835227} normal block at 0x000002A625E76AE0, 32 bytes long.
 Data: <HOME=E:\BIONIC_D> 48 4F 4D 45 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{3835216} normal block at 0x000002A625E75D60, 32 bytes long.
 Data: <TMP=E:\BIONIC_DA> 54 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 41 
{3835205} normal block at 0x000002A625E76300, 32 bytes long.
 Data: <TEMP=E:\BIONIC_D> 54 45 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{3835194} normal block at 0x000002A625E76180, 32 bytes long.
 Data: <TMPDIR=E:\BIONIC> 54 4D 50 44 49 52 3D 45 3A 5C 42 49 4F 4E 49 43 
{3835163} normal block at 0x000002A625DDD880, 48 bytes long.
 Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
..\api\boinc_api.cpp(309) : {3835150} normal block at 0x000002A6241FDF30, 8 bytes long.
 Data: <  &#208;%&#166;   > 00 00 D0 25 A6 02 00 00 
{3833965} normal block at 0x000002A6241FDA80, 8 bytes long.
 Data: <&#176;&#220; $&#166;   > B0 DC 1E 24 A6 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002A6241F15F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002A6241F1EE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002A624205C10, 16 bytes long.
 Data: <&#248;n $&#166;           > F8 6E 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A6242067F0, 16 bytes long.
 Data: <&#208;n $&#166;           > D0 6E 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A624200360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002A624206250, 16 bytes long.
 Data: <&#168;n $&#166;           > A8 6E 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A624205C60, 16 bytes long.
 Data: < n $&#166;           > 80 6E 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A624206110, 16 bytes long.
 Data: <Xn $&#166;           > 58 6E 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A624205DF0, 16 bytes long.
 Data: <0n $&#166;           > 30 6E 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A624204490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002A624206200, 16 bytes long.
 Data: <(&#255; $&#166;           > 28 FF 1E 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A6242000C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002A624206930, 16 bytes long.
 Data: < &#255; $&#166;           > 00 FF 1E 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A624206430, 16 bytes long.
 Data: <&#216;&#254; $&#166;           > D8 FE 1E 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A624206890, 16 bytes long.
 Data: <&#176;&#254; $&#166;           > B0 FE 1E 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A6242062A0, 16 bytes long.
 Data: < &#254; $&#166;           > 88 FE 1E 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A624206700, 16 bytes long.
 Data: <`&#254; $&#166;           > 60 FE 1E 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A6242060C0, 16 bytes long.
 Data: <8&#254; $&#166;           > 38 FE 1E 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A624200720, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002A6242065C0, 16 bytes long.
 Data: < &#254; $&#166;           > 10 FE 1E 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A6241EFE10, 320 bytes long.
 Data: <&#192;e $&#166;      $&#166;   > C0 65 20 24 A6 02 00 00 20 07 20 24 A6 02 00 00 
{278} normal block at 0x000002A6242067A0, 16 bytes long.
 Data: < n $&#166;           > 10 6E 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A624206160, 16 bytes long.
 Data: <&#232;m $&#166;           > E8 6D 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A6241FFA00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002A624205F30, 16 bytes long.
 Data: <&#192;m $&#166;           > C0 6D 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A6242002A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002A624205E40, 16 bytes long.
 Data: < m $&#166;           > 08 6D 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A624206570, 16 bytes long.
 Data: <&#224;l $&#166;           > E0 6C 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A624206B60, 16 bytes long.
 Data: <&#184;l $&#166;           > B8 6C 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A6242062F0, 16 bytes long.
 Data: < l $&#166;           > 90 6C 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A624205F80, 16 bytes long.
 Data: <hl $&#166;           > 68 6C 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A624205DA0, 16 bytes long.
 Data: <@l $&#166;           > 40 6C 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A624206B10, 16 bytes long.
 Data: <&#208;B $&#166;           > D0 42 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A6242042D0, 40 bytes long.
 Data: < k $&#166;    &#216;&#221;%&#166;   > 10 6B 20 24 A6 02 00 00 80 D8 DD 25 A6 02 00 00 
{264} normal block at 0x000002A6242061B0, 16 bytes long.
 Data: < l $&#166;           > 20 6C 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A624205EE0, 16 bytes long.
 Data: <&#248;k $&#166;           > F8 6B 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A6242001E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002A624205D50, 16 bytes long.
 Data: <&#208;k $&#166;           > D0 6B 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A624206BD0, 992 bytes long.
 Data: <P] $&#166;   &#224;  $&#166;   > 50 5D 20 24 A6 02 00 00 E0 01 20 24 A6 02 00 00 
{96} normal block at 0x000002A624200000, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002A6241FD990, 16 bytes long.
 Data: <&#192;? $&#166;           > C0 3F 20 24 A6 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002A624203FC0, 40 bytes long.
 Data: < &#217; $&#166;      $&#166;   > 90 D9 1F 24 A6 02 00 00 00 00 20 24 A6 02 00 00 
{73} normal block at 0x000002A6241FD940, 16 bytes long.
 Data: < &#234;&#142;	&#246;           > 80 EA 8E 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A6241FD800, 16 bytes long.
 Data: <@&#233;&#142;	&#246;           > 40 E9 8E 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A6241FE3E0, 16 bytes long.
 Data: <&#248;W&#139;	&#246;           > F8 57 8B 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A6241FE0C0, 16 bytes long.
 Data: <&#216;W&#139;	&#246;           > D8 57 8B 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A6241FDC10, 16 bytes long.
 Data: <P &#139;	&#246;           > 50 04 8B 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A6241FDEE0, 16 bytes long.
 Data: <0 &#139;	&#246;           > 30 04 8B 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A6241FE2F0, 16 bytes long.
 Data: <&#224; &#139;	&#246;           > E0 02 8B 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A6241FDE90, 16 bytes long.
 Data: <  &#139;	&#246;           > 10 04 8B 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A6241FDD50, 16 bytes long.
 Data: <p &#139;	&#246;           > 70 04 8B 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A6241FDDF0, 16 bytes long.
 Data: < &#192;&#137;	&#246;           > 18 C0 89 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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